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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/211-5pTTG4-75db6b1c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/211-5pTTG4-75db6b1c/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUUCGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(((((.((((((((_ chain: 2: _.))).))))).)))))))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 11, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -103.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261908 (E_RNA) where: Base-Base interactions energy: -0.499 where: short stacking energy: -0.499 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -226.458851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.258851 (E_RNA) where: Base-Base interactions energy: -99.241 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.081 local terms energy: -121.027447 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -228.854622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.854622 (E_RNA) where: Base-Base interactions energy: -100.660 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.097 local terms energy: -128.097624 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.997671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.197671 (E_RNA) where: Base-Base interactions energy: -92.503 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.072 local terms energy: -121.298233 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -264.336295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.336295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.536295 (E_RNA) where: Base-Base interactions energy: -121.137 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.053 local terms energy: -123.347069 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -175.446330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.446330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.446330 (E_RNA) where: Base-Base interactions energy: -78.416 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.242 local terms energy: -97.393246 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -173.110688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.110688 (E_RNA) where: Base-Base interactions energy: -73.161 where: short stacking energy: -73.161 Base-Backbone interact. energy: 0.464 local terms energy: -100.413512 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -10.367 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -222.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006643 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -74.913 Base-Backbone interact. energy: -0.192 local terms energy: -95.715360 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -231.679091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.679091 (E_RNA) where: Base-Base interactions energy: -109.363 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.134 local terms energy: -95.181740 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -167.724149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.724149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524149 (E_RNA) where: Base-Base interactions energy: -70.434 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.036 local terms energy: -90.054128 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -211.635306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.635306 (E_RNA) where: Base-Base interactions energy: -98.644 where: short stacking energy: -58.780 Base-Backbone interact. energy: -0.350 local terms energy: -88.911476 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -286.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.955904 (E_RNA) where: Base-Base interactions energy: -137.756 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.077 local terms energy: -141.122689 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -311.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.786543 (E_RNA) where: Base-Base interactions energy: -165.510 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.383 local terms energy: -107.893492 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: -37.800 (S_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: 3 Temperature: 1.000000 Total energy: -248.400407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.400407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.000407 (E_RNA) where: Base-Base interactions energy: -116.749 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.513 local terms energy: -116.738683 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: -14.400 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -271.889512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.889512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.289512 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.340 local terms energy: -108.623253 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: -30.600 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -256.763453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.763453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.163453 (E_RNA) where: Base-Base interactions energy: -113.112 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.608 local terms energy: -121.443575 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -373.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381824 (E_RNA) where: Base-Base interactions energy: -186.825 where: short stacking energy: -95.604 Base-Backbone interact. energy: -1.047 local terms energy: -126.565988 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -211.237352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.237352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637352 (E_RNA) where: Base-Base interactions energy: -95.158 where: short stacking energy: -53.443 Base-Backbone interact. energy: -0.652 local terms energy: -102.827790 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: -12.600 (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: 3 Temperature: 1.250000 Total energy: -254.948481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.948481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.948481 (E_RNA) where: Base-Base interactions energy: -129.110 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.610 local terms energy: -89.228975 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -156.171229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.171229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.571229 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -37.832 Base-Backbone interact. energy: 0.270 local terms energy: -68.939846 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: 7.128 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -238.890521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.890521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.290521 (E_RNA) where: Base-Base interactions energy: -109.481 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.681 local terms energy: -107.128902 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -372.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.844911 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.168 local terms energy: -134.176839 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -328.717174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.717174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.317174 (E_RNA) where: Base-Base interactions energy: -179.254 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.185 local terms energy: -125.878729 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -323.570838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.370838 (E_RNA) where: Base-Base interactions energy: -160.966 where: short stacking energy: -91.832 Base-Backbone interact. energy: 0.198 local terms energy: -128.602866 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -258.389741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.389741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589741 (E_RNA) where: Base-Base interactions energy: -117.607 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.376 local terms energy: -120.606784 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: -19.800 (S_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: 4 Temperature: 1.100000 Total energy: -482.055701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655701 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.326 local terms energy: -133.229586 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: -77.400 (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: 4 Temperature: 1.150000 Total energy: -283.014118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.014118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.414118 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.579 local terms energy: -105.388976 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: -30.600 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -310.294676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.894676 (E_RNA) where: Base-Base interactions energy: -155.290 where: short stacking energy: -73.008 Base-Backbone interact. energy: -1.244 local terms energy: -103.360545 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -243.482112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.482112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.282112 (E_RNA) where: Base-Base interactions energy: -129.136 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.202 local terms energy: -97.943963 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -227.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.106296 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -51.283 Base-Backbone interact. energy: 0.627 local terms energy: -108.334230 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -236.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.922847 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -49.738 Base-Backbone interact. energy: 1.024 local terms energy: -89.014838 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: -37.800 (S_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: 5 Temperature: 0.900000 Total energy: -384.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026797 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -108.245 Base-Backbone interact. energy: 0.473 local terms energy: -131.898095 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -366.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.717263 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.471 local terms energy: -128.869430 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -327.141239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.141239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.541239 (E_RNA) where: Base-Base interactions energy: -178.900 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.037 local terms energy: -126.603892 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: -21.600 (S_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: 5 Temperature: 1.050000 Total energy: -493.144781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.744781 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.399 local terms energy: -140.626572 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -257.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.195267 (E_RNA) where: Base-Base interactions energy: -130.523 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.902 local terms energy: -104.770039 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -337.778933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778933 (E_RNA) where: Base-Base interactions energy: -179.837 where: short stacking energy: -86.856 Base-Backbone interact. energy: -1.758 local terms energy: -102.183163 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -278.251024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.251024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051024 (E_RNA) where: Base-Base interactions energy: -139.968 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.602 local terms energy: -76.481303 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -257.162928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.162928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.762928 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.337 local terms energy: -109.072346 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -226.382427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.382427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982427 (E_RNA) where: Base-Base interactions energy: -114.699 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.172 local terms energy: -88.111453 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -343.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985409 (E_RNA) where: Base-Base interactions energy: -173.809 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.212 local terms energy: -88.964226 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -402.334557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.334557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.134557 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.395 local terms energy: -128.893577 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -395.792239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.792239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592239 (E_RNA) where: Base-Base interactions energy: -215.250 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.597 local terms energy: -118.744613 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: -61.200 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -508.148330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.148330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.348330 (E_RNA) where: Base-Base interactions energy: -294.315 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.919 local terms energy: -130.145601 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -316.961180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.961180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.961180 (E_RNA) where: Base-Base interactions energy: -171.644 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.189 local terms energy: -118.128236 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -348.419991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819991 (E_RNA) where: Base-Base interactions energy: -172.787 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.761 local terms energy: -117.272670 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -260.840781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.240781 (E_RNA) where: Base-Base interactions energy: -124.042 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.232 local terms energy: -116.349104 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -287.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.117457 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -66.123 Base-Backbone interact. energy: -1.048 local terms energy: -94.374647 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -387.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.822130 (E_RNA) where: Base-Base interactions energy: -206.123 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.513 local terms energy: -89.186146 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -371.877960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.877960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.677960 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.956 local terms energy: -112.380063 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -202.424174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.424174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.424174 (E_RNA) where: Base-Base interactions energy: -89.074 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.380 local terms energy: -85.970191 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -390.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.540628 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.641 local terms energy: -125.710130 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -527.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.207568 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.393 local terms energy: -142.345627 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -385.970906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770906 (E_RNA) where: Base-Base interactions energy: -203.110 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.586 local terms energy: -112.075145 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -317.990160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.990160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.190160 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -79.429 Base-Backbone interact. energy: -1.133 local terms energy: -112.656984 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: -46.800 (S_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: 7 Temperature: 1.100000 Total energy: -343.640220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840220 (E_RNA) where: Base-Base interactions energy: -186.606 where: short stacking energy: -92.516 Base-Backbone interact. energy: 2.316 local terms energy: -104.524701 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -336.799025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.799025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.599025 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -86.551 Base-Backbone interact. energy: -0.501 local terms energy: -99.775758 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -225.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454053 (E_RNA) where: Base-Base interactions energy: -102.922 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.105 local terms energy: -99.427146 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -400.174731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.174731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.174731 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.862 local terms energy: -101.999511 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -412.195277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795277 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.297 local terms energy: -105.071452 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -338.166394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166394 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -67.980 Base-Backbone interact. energy: 1.408 local terms energy: -93.704029 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.760850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.960850 (E_RNA) where: Base-Base interactions energy: -284.589 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.203 local terms energy: -145.168586 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: -91.800 (S_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: 8 Temperature: 0.950000 Total energy: -418.730999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.730999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.130999 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.497 local terms energy: -114.869228 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: -75.600 (S_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: 8 Temperature: 1.000000 Total energy: -357.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.568865 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -80.840 Base-Backbone interact. energy: 0.220 local terms energy: -116.582583 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: -64.800 (S_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: 8 Temperature: 1.050000 Total energy: -378.355074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.555074 (E_RNA) where: Base-Base interactions energy: -201.094 where: short stacking energy: -65.398 Base-Backbone interact. energy: 0.303 local terms energy: -103.764903 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -364.912624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.912624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.712624 (E_RNA) where: Base-Base interactions energy: -190.183 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.770 local terms energy: -121.760506 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -322.248892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.248892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.248892 (E_RNA) where: Base-Base interactions energy: -164.958 where: short stacking energy: -86.018 Base-Backbone interact. energy: 1.560 local terms energy: -104.850060 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -420.426241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.826241 (E_RNA) where: Base-Base interactions energy: -216.068 where: short stacking energy: -83.144 Base-Backbone interact. energy: -1.510 local terms energy: -109.248010 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -269.600654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.600654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.600654 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -59.653 Base-Backbone interact. energy: -1.245 local terms energy: -78.305014 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -407.087983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.087983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487983 (E_RNA) where: Base-Base interactions energy: -223.777 where: short stacking energy: -92.259 Base-Backbone interact. energy: 0.544 local terms energy: -99.254987 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -368.483578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.483578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683578 (E_RNA) where: Base-Base interactions energy: -224.638 where: short stacking energy: -83.734 Base-Backbone interact. energy: -1.059 local terms energy: -77.986286 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: 1.077 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: -64.800 (S_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: 9 Temperature: 0.900000 Total energy: -519.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.102281 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.429 local terms energy: -133.681678 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -420.744915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.744915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144915 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -79.411 Base-Backbone interact. energy: 0.553 local terms energy: -120.229400 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: -75.600 (S_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: 9 Temperature: 1.000000 Total energy: -394.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205730 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.397 local terms energy: -107.997941 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -451.119479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.319479 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -86.711 Base-Backbone interact. energy: 0.248 local terms energy: -116.210504 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: -91.800 (S_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: 9 Temperature: 1.100000 Total energy: -349.974783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.174783 (E_RNA) where: Base-Base interactions energy: -178.680 where: short stacking energy: -89.612 Base-Backbone interact. energy: 1.611 local terms energy: -117.105275 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -446.374704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.374704 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.635 local terms energy: -108.181117 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: -99.000 (S_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: 9 Temperature: 1.200000 Total energy: -332.764447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.764447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.164447 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.324 local terms energy: -91.734706 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: -48.600 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.135171 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.500 local terms energy: -101.384998 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -284.721886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.721886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.121886 (E_RNA) where: Base-Base interactions energy: -151.121 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.430 local terms energy: -75.570270 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -368.218610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.218610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.618610 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.696 local terms energy: -103.102199 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.172971 (E_RNA) where: Base-Base interactions energy: -295.506 where: short stacking energy: -106.150 Base-Backbone interact. energy: -0.624 local terms energy: -139.043012 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -423.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063738 (E_RNA) where: Base-Base interactions energy: -226.704 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.571 local terms energy: -114.788423 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -458.625068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.625068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625068 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -78.894 Base-Backbone interact. energy: -1.445 local terms energy: -108.063688 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -382.915937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.915937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.915937 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -74.192 Base-Backbone interact. energy: -1.315 local terms energy: -108.685476 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -463.934491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.934491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.334491 (E_RNA) where: Base-Base interactions energy: -241.318 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.833 local terms energy: -119.183299 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -367.363975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.363975 (E_RNA) where: Base-Base interactions energy: -192.294 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.748 local terms energy: -120.321687 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: -54.000 (S_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: 10 Temperature: 1.200000 Total energy: -473.977970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.977970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977970 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -112.776 Base-Backbone interact. energy: 0.450 local terms energy: -104.253547 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: -99.000 (S_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: 10 Temperature: 1.250000 Total energy: -318.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.793303 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -72.727 Base-Backbone interact. energy: -1.454 local terms energy: -106.431712 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496899 (E_RNA) where: Base-Base interactions energy: -210.037 where: short stacking energy: -80.198 Base-Backbone interact. energy: -1.496 local terms energy: -115.963567 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -351.635232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.635232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835232 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -84.811 Base-Backbone interact. energy: 0.562 local terms energy: -103.505544 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: -64.800 (S_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: 11 Temperature: 0.900000 Total energy: -536.182142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.782142 (E_RNA) where: Base-Base interactions energy: -296.894 where: short stacking energy: -112.463 Base-Backbone interact. energy: -1.156 local terms energy: -142.732222 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -462.853732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053732 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.003 local terms energy: -101.024820 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: -100.800 (S_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: 11 Temperature: 1.000000 Total energy: -446.382116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.382116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.582116 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -107.821 Base-Backbone interact. energy: 0.393 local terms energy: -119.253204 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -474.574464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.574464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174464 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -99.437 Base-Backbone interact. energy: -1.991 local terms energy: -109.788527 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -104.400 (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: 11 Temperature: 1.100000 Total energy: -393.056372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.056372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.456372 (E_RNA) where: Base-Base interactions energy: -213.663 where: short stacking energy: -75.347 Base-Backbone interact. energy: -1.330 local terms energy: -102.463349 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -492.091604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.091604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.091604 (E_RNA) where: Base-Base interactions energy: -278.752 where: short stacking energy: -103.054 Base-Backbone interact. energy: -2.229 local terms energy: -112.111186 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: -99.000 (S_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: 11 Temperature: 1.200000 Total energy: -359.450200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.450200 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -92.594 Base-Backbone interact. energy: 0.349 local terms energy: -108.179632 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: -54.000 (S_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: 11 Temperature: 1.250000 Total energy: -475.232482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.032482 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -96.386 Base-Backbone interact. energy: -1.239 local terms energy: -119.541837 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -289.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.975468 (E_RNA) where: Base-Base interactions energy: -150.994 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.052 local terms energy: -96.929374 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: -41.400 (S_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: -311.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.356432 (E_RNA) where: Base-Base interactions energy: -170.796 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.310 local terms energy: -92.250189 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -537.063917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.063917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.663917 (E_RNA) where: Base-Base interactions energy: -298.418 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.188 local terms energy: -143.058075 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -472.576514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.576514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.376514 (E_RNA) where: Base-Base interactions energy: -258.609 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.472 local terms energy: -116.294829 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -493.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191620 (E_RNA) where: Base-Base interactions energy: -268.998 where: short stacking energy: -103.621 Base-Backbone interact. energy: 0.142 local terms energy: -125.335493 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -478.964833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764833 (E_RNA) where: Base-Base interactions energy: -262.394 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.184 local terms energy: -128.186272 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -526.094835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.294835 (E_RNA) where: Base-Base interactions energy: -299.670 where: short stacking energy: -115.930 Base-Backbone interact. energy: -1.484 local terms energy: -124.141630 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: -100.800 (S_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: -382.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722052 (E_RNA) where: Base-Base interactions energy: -205.213 where: short stacking energy: -84.273 Base-Backbone interact. energy: -1.080 local terms energy: -94.312917 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -478.241404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241404 (E_RNA) where: Base-Base interactions energy: -253.545 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.133 local terms energy: -125.563513 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: -99.000 (S_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: 12 Temperature: 1.250000 Total energy: -356.569032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.569032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569032 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.310 local terms energy: -117.540029 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -316.448105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048105 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -91.619 Base-Backbone interact. energy: 0.811 local terms energy: -98.486601 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: -50.400 (S_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: 12 Temperature: 1.350000 Total energy: -342.924371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.924371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724371 (E_RNA) where: Base-Base interactions energy: -175.139 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.605 local terms energy: -105.980112 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -537.257167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.257167 (E_RNA) where: Base-Base interactions energy: -298.441 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.357 local terms energy: -139.459319 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -507.828388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.828388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228388 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -103.058 Base-Backbone interact. energy: 1.069 local terms energy: -116.310491 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -478.729099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.929099 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -99.547 Base-Backbone interact. energy: 0.339 local terms energy: -119.395013 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: -82.800 (S_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: 13 Temperature: 1.050000 Total energy: -542.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.347040 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -119.391 Base-Backbone interact. energy: -2.938 local terms energy: -132.409917 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: -102.600 (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: 13 Temperature: 1.100000 Total energy: -494.275178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.075178 (E_RNA) where: Base-Base interactions energy: -280.962 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.334 local terms energy: -124.778562 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: -88.200 (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: 13 Temperature: 1.150000 Total energy: -468.243932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043932 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -99.548 Base-Backbone interact. energy: 4.348 local terms energy: -111.722824 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -395.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.788986 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -80.337 Base-Backbone interact. energy: -0.422 local terms energy: -105.604596 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: -75.600 (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: 13 Temperature: 1.250000 Total energy: -332.966973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.366973 (E_RNA) where: Base-Base interactions energy: -185.478 where: short stacking energy: -92.986 Base-Backbone interact. energy: 1.315 local terms energy: -100.204009 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -390.626388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426388 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -92.435 Base-Backbone interact. energy: 0.858 local terms energy: -117.621549 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -359.601435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.001435 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -80.393 Base-Backbone interact. energy: 2.957 local terms energy: -100.044724 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -517.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.144743 (E_RNA) where: Base-Base interactions energy: -276.751 where: short stacking energy: -105.690 Base-Backbone interact. energy: -0.527 local terms energy: -140.059379 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -519.193493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.393493 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.375 local terms energy: -143.176909 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -547.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.449041 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -123.991 Base-Backbone interact. energy: -1.655 local terms energy: -138.680389 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -489.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588431 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.971 local terms energy: -127.099264 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: -97.200 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -521.726786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526786 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -117.381 Base-Backbone interact. energy: 2.718 local terms energy: -126.045065 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -461.161091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.161091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.161091 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.284 local terms energy: -120.969661 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: -81.000 (S_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: 14 Temperature: 1.200000 Total energy: -363.305035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.305035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105035 (E_RNA) where: Base-Base interactions energy: -175.826 where: short stacking energy: -51.164 Base-Backbone interact. energy: -0.318 local terms energy: -108.448617 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -344.669313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.669313 (E_RNA) where: Base-Base interactions energy: -187.690 where: short stacking energy: -92.105 Base-Backbone interact. energy: 2.773 local terms energy: -105.752483 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -442.260239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.260239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.660239 (E_RNA) where: Base-Base interactions energy: -240.435 where: short stacking energy: -105.035 Base-Backbone interact. energy: 1.212 local terms energy: -118.436555 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -383.451982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.651982 (E_RNA) where: Base-Base interactions energy: -195.266 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.271 local terms energy: -105.114679 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -519.505040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.505040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.105040 (E_RNA) where: Base-Base interactions energy: -295.754 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.803 local terms energy: -127.548014 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -560.169766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.769766 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.898 local terms energy: -138.759978 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -518.192559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592559 (E_RNA) where: Base-Base interactions energy: -283.926 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.980 local terms energy: -139.687008 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: -93.600 (S_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: 15 Temperature: 1.050000 Total energy: -533.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.972128 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.241 local terms energy: -139.530400 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -480.739234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.139234 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.042 local terms energy: -126.066858 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -471.503597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.503597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.103597 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -108.394 Base-Backbone interact. energy: 0.838 local terms energy: -127.473577 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -342.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.572228 (E_RNA) where: Base-Base interactions energy: -180.107 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.311 local terms energy: -90.154760 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: -72.000 (S_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: 15 Temperature: 1.250000 Total energy: -483.807717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.607717 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.686 local terms energy: -120.623976 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -383.466104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466104 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.678 local terms energy: -97.479503 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -429.440140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.440140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.840140 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -93.766 Base-Backbone interact. energy: -1.425 local terms energy: -126.464765 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.824557 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -118.792 Base-Backbone interact. energy: -1.944 local terms energy: -141.585824 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -529.042378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.042378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.242378 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -110.136 Base-Backbone interact. energy: -0.498 local terms energy: -136.504911 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: -100.800 (S_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: 16 Temperature: 1.000000 Total energy: -545.894903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.094903 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.052 local terms energy: -136.370092 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -518.185046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.185046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.185046 (E_RNA) where: Base-Base interactions energy: -287.462 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.277 local terms energy: -122.527628 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -473.128578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.728578 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.337 local terms energy: -116.491694 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -502.816927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.016927 (E_RNA) where: Base-Base interactions energy: -280.070 where: short stacking energy: -99.997 Base-Backbone interact. energy: 0.645 local terms energy: -122.592817 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: -100.800 (S_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: 16 Temperature: 1.200000 Total energy: -482.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736671 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.058 local terms energy: -121.146175 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -348.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.033424 (E_RNA) where: Base-Base interactions energy: -191.451 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.661 local terms energy: -80.921704 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -431.795850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.595850 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.443 local terms energy: -94.406343 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -400.025453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.225453 (E_RNA) where: Base-Base interactions energy: -214.532 where: short stacking energy: -73.704 Base-Backbone interact. energy: 0.169 local terms energy: -93.862478 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: -91.800 (S_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: 17 Temperature: 0.900000 Total energy: -555.865511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465511 (E_RNA) where: Base-Base interactions energy: -311.492 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.285 local terms energy: -139.687882 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -567.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.131908 (E_RNA) where: Base-Base interactions energy: -332.463 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.648 local terms energy: -126.021590 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -517.463698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.663698 (E_RNA) where: Base-Base interactions energy: -276.715 where: short stacking energy: -105.407 Base-Backbone interact. energy: -0.669 local terms energy: -139.279799 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: -100.800 (S_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: 17 Temperature: 1.050000 Total energy: -501.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.558654 (E_RNA) where: Base-Base interactions energy: -279.094 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.843 local terms energy: -133.622495 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: -88.200 (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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -477.918827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.318827 (E_RNA) where: Base-Base interactions energy: -260.766 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.266 local terms energy: -132.286508 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.096296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.096296 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -111.667 Base-Backbone interact. energy: 0.947 local terms energy: -139.208428 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -482.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.421560 (E_RNA) where: Base-Base interactions energy: -279.635 where: short stacking energy: -88.889 Base-Backbone interact. energy: -1.509 local terms energy: -106.277174 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -439.163167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.163167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563167 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -86.965 Base-Backbone interact. energy: 0.871 local terms energy: -104.658171 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -324.999785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.999785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799785 (E_RNA) where: Base-Base interactions energy: -168.486 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.913 local terms energy: -94.400465 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -378.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.603973 (E_RNA) where: Base-Base interactions energy: -194.775 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.635 local terms energy: -96.193155 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -575.634043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.034043 (E_RNA) where: Base-Base interactions energy: -315.839 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.646 local terms energy: -147.548817 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -549.559988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.959988 (E_RNA) where: Base-Base interactions energy: -309.490 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.624 local terms energy: -136.846756 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: -102.600 (S_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: 18 Temperature: 1.000000 Total energy: -519.624552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.824552 (E_RNA) where: Base-Base interactions energy: -286.794 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.412 local terms energy: -140.618287 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -501.884952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484952 (E_RNA) where: Base-Base interactions energy: -270.862 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.445 local terms energy: -126.177966 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.609882 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -112.470 Base-Backbone interact. energy: -1.040 local terms energy: -130.491684 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -491.211467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.411467 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -113.826 Base-Backbone interact. energy: 0.563 local terms energy: -117.929944 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: -100.800 (S_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: 18 Temperature: 1.200000 Total energy: -498.929710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.929710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729710 (E_RNA) where: Base-Base interactions energy: -285.258 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.621 local terms energy: -106.851250 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -470.058834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458834 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -98.570 Base-Backbone interact. energy: -1.297 local terms energy: -120.336995 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -358.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.995781 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -72.708 Base-Backbone interact. energy: -1.647 local terms energy: -101.995052 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -288.516667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.516667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716667 (E_RNA) where: Base-Base interactions energy: -139.989 where: short stacking energy: -51.164 Base-Backbone interact. energy: -1.443 local terms energy: -82.284642 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -576.037857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237857 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -128.555 Base-Backbone interact. energy: 0.664 local terms energy: -146.380609 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: -109.800 (S_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: 19 Temperature: 0.950000 Total energy: -572.757527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157527 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.942 local terms energy: -149.042130 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: -102.600 (S_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: 19 Temperature: 1.000000 Total energy: -506.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730068 (E_RNA) where: Base-Base interactions energy: -271.704 where: short stacking energy: -106.196 Base-Backbone interact. energy: -1.630 local terms energy: -136.396107 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -523.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.220572 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -118.611 Base-Backbone interact. energy: -1.044 local terms energy: -122.297763 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -495.208430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.608430 (E_RNA) where: Base-Base interactions energy: -273.729 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.460 local terms energy: -118.419878 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -519.749745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.949745 (E_RNA) where: Base-Base interactions energy: -292.031 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.105 local terms energy: -117.814184 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -474.255359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.055359 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.492 local terms energy: -105.654616 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -486.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.830708 (E_RNA) where: Base-Base interactions energy: -281.230 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.319 local terms energy: -104.281428 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -364.080296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.080296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680296 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.207 local terms energy: -97.238831 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -309.641512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.841512 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -59.324 Base-Backbone interact. energy: -1.059 local terms energy: -89.079570 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -573.827748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.427748 (E_RNA) where: Base-Base interactions energy: -317.595 where: short stacking energy: -118.106 Base-Backbone interact. energy: 2.769 local terms energy: -145.601217 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -547.536498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.736498 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.890 local terms energy: -131.054914 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: -109.800 (S_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: 20 Temperature: 1.000000 Total energy: -532.351597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.551597 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -115.927 Base-Backbone interact. energy: 1.504 local terms energy: -140.562476 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -530.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251803 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.936 local terms energy: -124.979464 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: -100.800 (S_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: 20 Temperature: 1.100000 Total energy: -552.478328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.078328 (E_RNA) where: Base-Base interactions energy: -311.411 where: short stacking energy: -123.186 Base-Backbone interact. energy: 2.497 local terms energy: -130.165034 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.509027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.509027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109027 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -111.801 Base-Backbone interact. energy: 1.102 local terms energy: -109.428620 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -471.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570881 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.532 local terms energy: -123.358862 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -460.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671481 (E_RNA) where: Base-Base interactions energy: -254.705 where: short stacking energy: -91.203 Base-Backbone interact. energy: -1.159 local terms energy: -110.807347 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -356.841857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.841857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.441857 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -82.600 Base-Backbone interact. energy: -0.016 local terms energy: -100.012917 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -319.130759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530759 (E_RNA) where: Base-Base interactions energy: -165.783 where: short stacking energy: -61.284 Base-Backbone interact. energy: 0.635 local terms energy: -78.382968 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.424425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.024425 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -127.652 Base-Backbone interact. energy: -1.231 local terms energy: -148.043671 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -555.830287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.230287 (E_RNA) where: Base-Base interactions energy: -327.142 where: short stacking energy: -120.479 Base-Backbone interact. energy: 0.315 local terms energy: -135.403078 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: -93.600 (S_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: 21 Temperature: 1.000000 Total energy: -550.452169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.052169 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.892 local terms energy: -134.979593 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -566.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392216 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.071 local terms energy: -142.477722 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -501.191045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.191045 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.316 local terms energy: -125.412663 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -496.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271506 (E_RNA) where: Base-Base interactions energy: -275.078 where: short stacking energy: -91.513 Base-Backbone interact. energy: -1.280 local terms energy: -111.912699 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -480.844279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244279 (E_RNA) where: Base-Base interactions energy: -267.838 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.088 local terms energy: -119.423716 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -468.810251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810251 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.207 local terms energy: -117.301386 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -410.159849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.159849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.159849 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -85.236 Base-Backbone interact. energy: 0.008 local terms energy: -95.014926 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -320.276540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.076540 (E_RNA) where: Base-Base interactions energy: -149.935 where: short stacking energy: -70.123 Base-Backbone interact. energy: 0.076 local terms energy: -109.217674 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -582.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.193933 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.166 local terms energy: -148.186426 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -548.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.573470 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -117.209 Base-Backbone interact. energy: -1.090 local terms energy: -136.035437 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -601.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024098 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -146.067 Base-Backbone interact. energy: 0.418 local terms energy: -147.677041 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -548.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.015454 (E_RNA) where: Base-Base interactions energy: -299.570 where: short stacking energy: -127.950 Base-Backbone interact. energy: -2.041 local terms energy: -142.405000 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -498.157120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157120 (E_RNA) where: Base-Base interactions energy: -275.935 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.606 local terms energy: -122.616306 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -490.872448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.672448 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.636 local terms energy: -125.316381 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.954247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.354247 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -99.155 Base-Backbone interact. energy: 1.464 local terms energy: -122.166311 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -457.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.303577 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -84.567 Base-Backbone interact. energy: -1.144 local terms energy: -109.579803 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -466.171421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.171421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.371421 (E_RNA) where: Base-Base interactions energy: -268.210 where: short stacking energy: -96.552 Base-Backbone interact. energy: -1.082 local terms energy: -105.079265 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -384.143198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.143198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.143198 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.065 local terms energy: -95.345196 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -579.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.104811 (E_RNA) where: Base-Base interactions energy: -323.283 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.706 local terms energy: -149.115772 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -601.118726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518726 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.128 local terms energy: -144.188464 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: -111.600 (S_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: 23 Temperature: 1.000000 Total energy: -538.641967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.641967 (E_RNA) where: Base-Base interactions energy: -300.525 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.539 local terms energy: -138.578471 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -560.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.750922 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -131.684 Base-Backbone interact. energy: -2.216 local terms energy: -133.249787 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -494.785439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.585439 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.746 local terms energy: -125.487915 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: -97.200 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -489.806004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.406004 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.560 local terms energy: -121.582686 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -479.355443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.955443 (E_RNA) where: Base-Base interactions energy: -273.228 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.548 local terms energy: -119.180252 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -464.735428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.735428 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -98.121 Base-Backbone interact. energy: -1.523 local terms energy: -111.028300 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -447.681890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.681890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.481890 (E_RNA) where: Base-Base interactions energy: -237.190 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.294 local terms energy: -112.997841 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -348.507681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.507681 (E_RNA) where: Base-Base interactions energy: -198.470 where: short stacking energy: -84.471 Base-Backbone interact. energy: 0.691 local terms energy: -79.955027 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -607.130908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330908 (E_RNA) where: Base-Base interactions energy: -350.639 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.253 local terms energy: -146.438638 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -572.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.938898 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -130.418 Base-Backbone interact. energy: -1.203 local terms energy: -131.107065 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -552.876454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.076454 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.742 local terms energy: -141.479301 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: -100.800 (S_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: 24 Temperature: 1.050000 Total energy: -512.841779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.841779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.841779 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.557 local terms energy: -117.661613 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -514.719704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.919704 (E_RNA) where: Base-Base interactions energy: -280.955 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.082 local terms energy: -132.882585 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: -100.800 (S_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: 24 Temperature: 1.150000 Total energy: -484.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325455 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.275 local terms energy: -127.781648 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: -99.000 (S_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: 24 Temperature: 1.200000 Total energy: -483.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.685413 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -118.820 Base-Backbone interact. energy: -1.732 local terms energy: -119.546943 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: -93.600 (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: 24 Temperature: 1.250000 Total energy: -473.158314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158314 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.131 local terms energy: -110.029175 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -464.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450000 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -99.004 Base-Backbone interact. energy: -1.015 local terms energy: -116.454037 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -386.888435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.888435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.288435 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.622 local terms energy: -86.551162 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -604.124933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.124933 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -146.669 Base-Backbone interact. energy: -1.204 local terms energy: -150.776788 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -578.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413932 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -133.218 Base-Backbone interact. energy: 1.839 local terms energy: -144.707770 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: -111.600 (S_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: 25 Temperature: 1.000000 Total energy: -569.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.999057 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -136.115 Base-Backbone interact. energy: -1.353 local terms energy: -139.986082 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: -102.600 (S_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: 25 Temperature: 1.050000 Total energy: -546.454902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.654902 (E_RNA) where: Base-Base interactions energy: -306.673 where: short stacking energy: -129.681 Base-Backbone interact. energy: 2.196 local terms energy: -141.178220 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: -100.800 (S_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: 25 Temperature: 1.100000 Total energy: -516.423047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623047 (E_RNA) where: Base-Base interactions energy: -291.863 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.419 local terms energy: -124.412196 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -487.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.032735 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -93.867 Base-Backbone interact. energy: -2.083 local terms energy: -138.331191 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -479.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.728278 (E_RNA) where: Base-Base interactions energy: -263.886 where: short stacking energy: -94.792 Base-Backbone interact. energy: -1.166 local terms energy: -120.676789 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: -93.600 (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: 25 Temperature: 1.250000 Total energy: -473.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630723 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -99.460 Base-Backbone interact. energy: -1.276 local terms energy: -125.248402 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -442.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.466744 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -87.414 Base-Backbone interact. energy: 0.008 local terms energy: -101.554378 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -373.589325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.589325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.589325 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.304 local terms energy: -81.359439 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -604.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.263343 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -141.057 Base-Backbone interact. energy: 0.545 local terms energy: -147.736272 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -568.536909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.536909 (E_RNA) where: Base-Base interactions energy: -319.620 where: short stacking energy: -128.373 Base-Backbone interact. energy: -1.966 local terms energy: -138.950819 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -560.823353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.223353 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -123.930 Base-Backbone interact. energy: -0.841 local terms energy: -132.116931 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: -102.600 (S_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: 26 Temperature: 1.050000 Total energy: -544.915737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515737 (E_RNA) where: Base-Base interactions energy: -291.698 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.154 local terms energy: -148.663713 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -502.768335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.568335 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -102.255 Base-Backbone interact. energy: 1.371 local terms energy: -121.855887 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -493.433834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.433834 (E_RNA) where: Base-Base interactions energy: -273.138 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.422 local terms energy: -120.874393 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -99.000 (S_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: 26 Temperature: 1.200000 Total energy: -464.574660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.574660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.174660 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.400 local terms energy: -98.799943 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -477.451997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.451997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.451997 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -102.928 Base-Backbone interact. energy: -1.229 local terms energy: -113.447187 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -485.803286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.203286 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -96.530 Base-Backbone interact. energy: -1.535 local terms energy: -107.203875 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -384.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.647158 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.967 local terms energy: -81.929923 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -608.642689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242689 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.132 local terms energy: -144.228209 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -578.651918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.851918 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.346 local terms energy: -139.162999 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: -109.800 (S_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: 27 Temperature: 1.000000 Total energy: -564.889612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.889612 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -120.958 Base-Backbone interact. energy: -2.156 local terms energy: -135.511385 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -541.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855840 (E_RNA) where: Base-Base interactions energy: -303.773 where: short stacking energy: -119.938 Base-Backbone interact. energy: 0.442 local terms energy: -135.524181 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: -102.600 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -503.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.081703 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -113.745 Base-Backbone interact. energy: 0.194 local terms energy: -135.829586 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -474.365678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.365678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.365678 (E_RNA) where: Base-Base interactions energy: -257.706 where: short stacking energy: -97.609 Base-Backbone interact. energy: -0.139 local terms energy: -117.521418 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: -99.000 (S_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: 27 Temperature: 1.200000 Total energy: -495.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.486646 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.164 local terms energy: -122.569567 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -99.000 (S_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: 27 Temperature: 1.250000 Total energy: -498.483671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.283671 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -117.907 Base-Backbone interact. energy: 0.693 local terms energy: -101.661017 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -457.086204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.286204 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -94.439 Base-Backbone interact. energy: -1.429 local terms energy: -119.993860 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -410.730193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.730193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.530193 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.267 local terms energy: -109.813144 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -615.246545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.246545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646545 (E_RNA) where: Base-Base interactions energy: -345.456 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.147 local terms energy: -158.043492 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -577.308516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108516 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -139.075 Base-Backbone interact. energy: 0.286 local terms energy: -144.261521 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -549.840555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.840555 (E_RNA) where: Base-Base interactions energy: -298.947 where: short stacking energy: -114.256 Base-Backbone interact. energy: -1.731 local terms energy: -141.162482 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -547.785641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385641 (E_RNA) where: Base-Base interactions energy: -298.866 where: short stacking energy: -121.407 Base-Backbone interact. energy: -2.061 local terms energy: -142.458692 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -494.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.708597 (E_RNA) where: Base-Base interactions energy: -270.766 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.366 local terms energy: -120.577144 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -507.441398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.441398 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -105.995 Base-Backbone interact. energy: 1.566 local terms energy: -125.199265 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: -99.000 (S_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: 28 Temperature: 1.200000 Total energy: -521.899279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.899279 (E_RNA) where: Base-Base interactions energy: -289.919 where: short stacking energy: -116.297 Base-Backbone interact. energy: -1.148 local terms energy: -122.831774 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: -108.000 (S_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: 28 Temperature: 1.250000 Total energy: -483.789291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589291 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.275 local terms energy: -110.692238 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -473.594324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.794324 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.093 local terms energy: -104.775663 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -454.160849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.360849 (E_RNA) where: Base-Base interactions energy: -263.449 where: short stacking energy: -103.679 Base-Backbone interact. energy: 1.404 local terms energy: -109.315654 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: -82.800 (S_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: 29 Temperature: 0.900000 Total energy: -603.399968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.599968 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -136.675 Base-Backbone interact. energy: 0.115 local terms energy: -154.004222 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: -109.800 (S_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: 29 Temperature: 0.950000 Total energy: -561.961985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561985 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -131.730 Base-Backbone interact. energy: -1.181 local terms energy: -137.079761 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: -104.400 (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: 29 Temperature: 1.000000 Total energy: -559.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.427437 (E_RNA) where: Base-Base interactions energy: -307.770 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.645 local terms energy: -150.012274 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -540.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.751162 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -110.085 Base-Backbone interact. energy: -1.208 local terms energy: -143.568937 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -502.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563328 (E_RNA) where: Base-Base interactions energy: -272.730 where: short stacking energy: -108.517 Base-Backbone interact. energy: -1.407 local terms energy: -124.426394 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -534.632750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.632750 (E_RNA) where: Base-Base interactions energy: -307.011 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.854 local terms energy: -118.767379 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: -108.000 (S_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: 29 Temperature: 1.200000 Total energy: -462.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027762 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -98.628 Base-Backbone interact. energy: -1.611 local terms energy: -121.297676 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -470.983615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583615 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -104.890 Base-Backbone interact. energy: 5.978 local terms energy: -113.502369 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -514.772348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372348 (E_RNA) where: Base-Base interactions energy: -310.761 where: short stacking energy: -123.223 Base-Backbone interact. energy: 0.207 local terms energy: -91.464718 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -426.377341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.377341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.177341 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.636 local terms energy: -112.532579 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -612.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748718 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -151.104 Base-Backbone interact. energy: -1.038 local terms energy: -148.633912 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -557.867649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667649 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -107.892 Base-Backbone interact. energy: -1.888 local terms energy: -142.045907 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -542.335393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.935393 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -123.355 Base-Backbone interact. energy: -2.229 local terms energy: -134.446478 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -555.970348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.370348 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -133.981 Base-Backbone interact. energy: -0.343 local terms energy: -132.248804 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: -102.600 (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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -542.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.668630 (E_RNA) where: Base-Base interactions energy: -314.322 where: short stacking energy: -122.357 Base-Backbone interact. energy: 0.424 local terms energy: -123.770787 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -489.761646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961646 (E_RNA) where: Base-Base interactions energy: -269.464 where: short stacking energy: -97.806 Base-Backbone interact. energy: 0.121 local terms energy: -119.618762 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.479545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.879545 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.761 local terms energy: -116.892880 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: -93.600 (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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -465.124663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.124663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.524663 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.671 local terms energy: -116.872878 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -502.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.724182 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -119.250 Base-Backbone interact. energy: -0.773 local terms energy: -112.295316 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -436.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.130568 (E_RNA) where: Base-Base interactions energy: -238.327 where: short stacking energy: -94.113 Base-Backbone interact. energy: -1.191 local terms energy: -117.613087 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -615.818000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.818000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218000 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.719 local terms energy: -152.519426 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -556.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.541677 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.611 local terms energy: -144.682605 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -566.757484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.157484 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.960 local terms energy: -141.217797 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: -111.600 (S_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: 31 Temperature: 1.050000 Total energy: -560.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.622228 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -114.239 Base-Backbone interact. energy: -1.762 local terms energy: -122.775249 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: -109.800 (S_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: 31 Temperature: 1.100000 Total energy: -541.780926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780926 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.149 local terms energy: -108.019585 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -491.025216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.025216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.425216 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.393 local terms energy: -124.070207 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -470.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.873016 (E_RNA) where: Base-Base interactions energy: -258.409 where: short stacking energy: -106.159 Base-Backbone interact. energy: 0.382 local terms energy: -118.845786 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: -93.600 (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: 31 Temperature: 1.250000 Total energy: -504.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.051981 (E_RNA) where: Base-Base interactions energy: -283.355 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.266 local terms energy: -111.430999 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -425.931414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.931414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.931414 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -88.623 Base-Backbone interact. energy: 5.812 local terms energy: -108.529439 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -430.613106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.613106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.413106 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -91.895 Base-Backbone interact. energy: 0.947 local terms energy: -109.881776 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -607.671537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.671537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871537 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -148.347 Base-Backbone interact. energy: -1.308 local terms energy: -144.676807 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: -109.800 (S_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: 32 Temperature: 0.950000 Total energy: -563.593199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.793199 (E_RNA) where: Base-Base interactions energy: -320.095 where: short stacking energy: -133.312 Base-Backbone interact. energy: -1.307 local terms energy: -141.391405 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -555.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.073388 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -115.183 Base-Backbone interact. energy: -1.227 local terms energy: -137.766286 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: -111.600 (S_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: 32 Temperature: 1.050000 Total energy: -566.759811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759811 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -120.031 Base-Backbone interact. energy: 2.142 local terms energy: -150.324579 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -531.344109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.144109 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -104.843 Base-Backbone interact. energy: 0.344 local terms energy: -103.714272 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -506.919346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.919346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.519346 (E_RNA) where: Base-Base interactions energy: -277.020 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.340 local terms energy: -125.160015 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -534.827452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.827452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027452 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -123.111 Base-Backbone interact. energy: 1.432 local terms energy: -121.311577 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -487.554865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.554865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.754865 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.440 local terms energy: -116.955339 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -433.628292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.628292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.228292 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.708 local terms energy: -109.073933 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -399.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158654 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -85.835 Base-Backbone interact. energy: -1.345 local terms energy: -98.874616 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -610.083950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.283950 (E_RNA) where: Base-Base interactions energy: -345.418 where: short stacking energy: -144.612 Base-Backbone interact. energy: 0.247 local terms energy: -155.112393 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: -109.800 (S_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: 33 Temperature: 0.950000 Total energy: -574.753466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.753466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353466 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.190 local terms energy: -139.696916 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -565.929531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329531 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -126.666 Base-Backbone interact. energy: -1.897 local terms energy: -147.598554 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: -102.600 (S_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: -562.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486648 (E_RNA) where: Base-Base interactions energy: -315.882 where: short stacking energy: -135.695 Base-Backbone interact. energy: -1.405 local terms energy: -137.199301 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -535.046772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846772 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -120.675 Base-Backbone interact. energy: 3.054 local terms energy: -122.392048 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -502.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.093261 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -102.473 Base-Backbone interact. energy: 0.469 local terms energy: -119.797468 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: -99.000 (S_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: 33 Temperature: 1.200000 Total energy: -532.394746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.794746 (E_RNA) where: Base-Base interactions energy: -294.983 where: short stacking energy: -112.155 Base-Backbone interact. energy: 1.961 local terms energy: -127.898870 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -443.405934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.405934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.205934 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -97.006 Base-Backbone interact. energy: -1.767 local terms energy: -111.034424 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -462.653175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.653175 (E_RNA) where: Base-Base interactions energy: -247.057 where: short stacking energy: -99.496 Base-Backbone interact. energy: -2.268 local terms energy: -114.327758 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -429.900008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.500008 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.959 local terms energy: -103.667612 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -615.153416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.353416 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -144.992 Base-Backbone interact. energy: 0.559 local terms energy: -157.821464 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: -109.800 (S_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: 34 Temperature: 0.950000 Total energy: -580.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.605558 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -132.242 Base-Backbone interact. energy: -1.169 local terms energy: -134.398882 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: -109.800 (S_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: 34 Temperature: 1.000000 Total energy: -563.362374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.762374 (E_RNA) where: Base-Base interactions energy: -310.524 where: short stacking energy: -123.349 Base-Backbone interact. energy: 0.984 local terms energy: -142.222651 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -546.417843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.017843 (E_RNA) where: Base-Base interactions energy: -309.819 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.455 local terms energy: -131.743638 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -549.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696256 (E_RNA) where: Base-Base interactions energy: -316.622 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.730 local terms energy: -127.343854 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -498.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.451827 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -102.842 Base-Backbone interact. energy: -1.269 local terms energy: -132.651101 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -524.968789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168789 (E_RNA) where: Base-Base interactions energy: -288.832 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.632 local terms energy: -125.940011 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.473298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.673298 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -103.141 Base-Backbone interact. energy: -1.330 local terms energy: -115.445244 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -427.918206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.918206 (E_RNA) where: Base-Base interactions energy: -228.426 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.238 local terms energy: -118.253840 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -471.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933275 (E_RNA) where: Base-Base interactions energy: -255.477 where: short stacking energy: -94.415 Base-Backbone interact. energy: 0.157 local terms energy: -124.613342 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: -91.800 (S_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: 35 Temperature: 0.900000 Total energy: -610.105733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705733 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.925 local terms energy: -138.091857 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -579.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629390 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -130.152 Base-Backbone interact. energy: -1.104 local terms energy: -152.788489 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.866734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.666734 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -137.670 Base-Backbone interact. energy: -3.023 local terms energy: -139.316815 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -555.966453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966453 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -127.749 Base-Backbone interact. energy: 1.968 local terms energy: -129.675802 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -545.070009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.870009 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.054 local terms energy: -142.271643 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -565.890514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.690514 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.634 local terms energy: -127.873918 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -474.829670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.829670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429670 (E_RNA) where: Base-Base interactions energy: -256.964 where: short stacking energy: -91.988 Base-Backbone interact. energy: 0.069 local terms energy: -122.534547 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -426.850625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.850625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.850625 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -96.296 Base-Backbone interact. energy: 3.335 local terms energy: -100.470125 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -427.498880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.498880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.698880 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -88.929 Base-Backbone interact. energy: -2.434 local terms energy: -121.864439 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -465.467101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667101 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.413 local terms energy: -95.917756 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: -100.800 (S_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: 36 Temperature: 0.900000 Total energy: -614.602465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.602465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202465 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.449 local terms energy: -150.327165 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.033159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.833159 (E_RNA) where: Base-Base interactions energy: -327.706 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.332 local terms energy: -145.794910 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -570.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.618828 (E_RNA) where: Base-Base interactions energy: -323.085 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.997 local terms energy: -136.536813 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: -109.800 (S_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: 36 Temperature: 1.050000 Total energy: -588.063895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463895 (E_RNA) where: Base-Base interactions energy: -337.999 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.662 local terms energy: -136.803067 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -565.399834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199834 (E_RNA) where: Base-Base interactions energy: -311.924 where: short stacking energy: -115.994 Base-Backbone interact. energy: -1.099 local terms energy: -138.219580 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -530.759468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.759468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.359468 (E_RNA) where: Base-Base interactions energy: -299.586 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.805 local terms energy: -125.968080 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -419.299605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.299605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699605 (E_RNA) where: Base-Base interactions energy: -224.559 where: short stacking energy: -100.672 Base-Backbone interact. energy: 2.995 local terms energy: -113.135828 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -465.235729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.235729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.435729 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -97.801 Base-Backbone interact. energy: -1.212 local terms energy: -114.274528 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -480.417006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217006 (E_RNA) where: Base-Base interactions energy: -280.214 where: short stacking energy: -97.026 Base-Backbone interact. energy: 0.379 local terms energy: -103.381793 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -439.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.282063 (E_RNA) where: Base-Base interactions energy: -245.754 where: short stacking energy: -101.896 Base-Backbone interact. energy: 0.961 local terms energy: -111.488539 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: -82.800 (S_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: 37 Temperature: 0.900000 Total energy: -621.449700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049700 (E_RNA) where: Base-Base interactions energy: -345.683 where: short stacking energy: -149.620 Base-Backbone interact. energy: 0.070 local terms energy: -162.437389 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -586.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178205 (E_RNA) where: Base-Base interactions energy: -319.764 where: short stacking energy: -134.749 Base-Backbone interact. energy: -1.692 local terms energy: -151.721697 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -595.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.744733 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.613 local terms energy: -143.689285 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -581.433945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633945 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.758 local terms energy: -145.207263 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: -109.800 (S_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: 37 Temperature: 1.100000 Total energy: -563.121179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.321179 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.344 local terms energy: -140.063875 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -540.468852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.468852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.468852 (E_RNA) where: Base-Base interactions energy: -309.229 where: short stacking energy: -126.467 Base-Backbone interact. energy: -1.602 local terms energy: -121.638287 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: -108.000 (S_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: 37 Temperature: 1.200000 Total energy: -424.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194138 (E_RNA) where: Base-Base interactions energy: -238.140 where: short stacking energy: -90.766 Base-Backbone interact. energy: -1.232 local terms energy: -103.822123 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -489.698758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.698758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898758 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -99.405 Base-Backbone interact. energy: 0.359 local terms energy: -120.064886 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -467.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.129992 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.783 local terms energy: -108.159200 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -434.301819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.301819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.701819 (E_RNA) where: Base-Base interactions energy: -228.269 where: short stacking energy: -98.258 Base-Backbone interact. energy: -1.821 local terms energy: -119.611944 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -612.632657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.632657 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.158 local terms energy: -151.540642 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -579.195104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595104 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.905 local terms energy: -148.851101 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: -111.600 (S_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: 38 Temperature: 1.000000 Total energy: -603.305641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.105641 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.749 local terms energy: -129.753147 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -603.642656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.442656 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.255 local terms energy: -145.084192 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -543.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.461465 (E_RNA) where: Base-Base interactions energy: -298.114 where: short stacking energy: -120.623 Base-Backbone interact. energy: -1.756 local terms energy: -140.590871 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -541.232201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.832201 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.665 local terms energy: -124.589560 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -520.114470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.114470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.514470 (E_RNA) where: Base-Base interactions energy: -287.045 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.082 local terms energy: -139.387126 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: -93.600 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -432.061679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861679 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.300 local terms energy: -116.321465 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -436.572651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172651 (E_RNA) where: Base-Base interactions energy: -247.881 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.430 local terms energy: -101.862026 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: -86.400 (S_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: 38 Temperature: 1.350000 Total energy: -412.554515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.554515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.554515 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -91.282 Base-Backbone interact. energy: -0.723 local terms energy: -117.908533 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.213321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.813321 (E_RNA) where: Base-Base interactions energy: -346.850 where: short stacking energy: -139.939 Base-Backbone interact. energy: 1.749 local terms energy: -145.712531 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -587.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771109 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -134.597 Base-Backbone interact. energy: -1.461 local terms energy: -149.109432 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -606.546299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346299 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -137.436 Base-Backbone interact. energy: -1.254 local terms energy: -139.575184 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -605.356951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156951 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -140.738 Base-Backbone interact. energy: 0.319 local terms energy: -152.330723 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -571.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.610199 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -129.874 Base-Backbone interact. energy: -1.491 local terms energy: -141.446861 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -539.484259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084259 (E_RNA) where: Base-Base interactions energy: -312.946 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.458 local terms energy: -121.680050 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -508.046130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446130 (E_RNA) where: Base-Base interactions energy: -308.146 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.260 local terms energy: -115.040007 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: -84.600 (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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -448.554241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.554241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754241 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -71.628 Base-Backbone interact. energy: -1.180 local terms energy: -120.899876 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -447.176124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.376124 (E_RNA) where: Base-Base interactions energy: -260.676 where: short stacking energy: -108.416 Base-Backbone interact. energy: 4.481 local terms energy: -108.180938 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -398.825650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.225650 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.156 local terms energy: -109.366674 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.262811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462811 (E_RNA) where: Base-Base interactions energy: -342.526 where: short stacking energy: -142.303 Base-Backbone interact. energy: 0.569 local terms energy: -156.505767 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -594.446991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.846991 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.497 local terms energy: -147.380144 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: -111.600 (S_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: 40 Temperature: 1.000000 Total energy: -603.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664322 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.192 local terms energy: -141.076653 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -600.670593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.670593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070593 (E_RNA) where: Base-Base interactions energy: -349.845 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.673 local terms energy: -138.552638 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -541.520058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.120058 (E_RNA) where: Base-Base interactions energy: -314.818 where: short stacking energy: -126.857 Base-Backbone interact. energy: -1.302 local terms energy: -121.000047 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -584.096930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.696930 (E_RNA) where: Base-Base interactions energy: -341.393 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.042 local terms energy: -129.262103 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -497.081150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.281150 (E_RNA) where: Base-Base interactions energy: -293.833 where: short stacking energy: -98.868 Base-Backbone interact. energy: 4.846 local terms energy: -116.295061 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -496.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.525352 (E_RNA) where: Base-Base interactions energy: -287.198 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.538 local terms energy: -111.789938 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -465.039861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639861 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.168 local terms energy: -115.993793 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -412.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.991325 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -89.559 Base-Backbone interact. energy: -1.354 local terms energy: -113.109267 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.994241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.994241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.594241 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.800 local terms energy: -145.246166 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -626.649545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.649545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.449545 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.147 local terms energy: -142.737167 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -565.739819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.939819 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.412 local terms energy: -143.190855 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: -109.800 (S_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: 41 Temperature: 1.050000 Total energy: -555.152304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.952304 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.455 local terms energy: -141.968451 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -582.412196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012196 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.446 local terms energy: -141.194394 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -542.905093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.505093 (E_RNA) where: Base-Base interactions energy: -292.445 where: short stacking energy: -111.988 Base-Backbone interact. energy: -1.124 local terms energy: -135.936101 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -498.296167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.896167 (E_RNA) where: Base-Base interactions energy: -279.348 where: short stacking energy: -110.775 Base-Backbone interact. energy: 3.832 local terms energy: -118.379569 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -476.309839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.909839 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -119.514 Base-Backbone interact. energy: -1.411 local terms energy: -134.197470 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -462.731761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.731761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.131761 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.187 local terms energy: -114.296403 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -416.543766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.543766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.543766 (E_RNA) where: Base-Base interactions energy: -221.915 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.997 local terms energy: -112.631688 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -632.813990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.813990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413990 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.090 local terms energy: -159.508684 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -597.713526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913526 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -139.652 Base-Backbone interact. energy: 2.075 local terms energy: -151.051293 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: -109.800 (S_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: 42 Temperature: 1.000000 Total energy: -564.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910688 (E_RNA) where: Base-Base interactions energy: -316.673 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.123 local terms energy: -140.114245 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -554.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.680104 (E_RNA) where: Base-Base interactions energy: -319.061 where: short stacking energy: -132.524 Base-Backbone interact. energy: 1.196 local terms energy: -126.815029 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: -109.800 (S_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: 42 Temperature: 1.100000 Total energy: -596.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.679652 (E_RNA) where: Base-Base interactions energy: -340.463 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.495 local terms energy: -140.721517 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: -115.200 (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: 42 Temperature: 1.150000 Total energy: -559.444252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.644252 (E_RNA) where: Base-Base interactions energy: -312.196 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.292 local terms energy: -137.156019 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -508.686912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.686912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.086912 (E_RNA) where: Base-Base interactions energy: -278.438 where: short stacking energy: -122.647 Base-Backbone interact. energy: -1.000 local terms energy: -144.648817 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: -84.600 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -503.478890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.678890 (E_RNA) where: Base-Base interactions energy: -286.459 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.383 local terms energy: -115.837295 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -446.165846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365846 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -97.440 Base-Backbone interact. energy: -2.259 local terms energy: -108.301367 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -445.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.209050 (E_RNA) where: Base-Base interactions energy: -250.662 where: short stacking energy: -108.285 Base-Backbone interact. energy: 0.275 local terms energy: -113.821607 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -633.707770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.707770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307770 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.372 local terms energy: -150.300529 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -598.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.643893 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.989 local terms energy: -152.717376 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: -111.600 (S_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: 43 Temperature: 1.000000 Total energy: -565.107318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.907318 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -121.288 Base-Backbone interact. energy: 1.008 local terms energy: -140.846452 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -594.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051882 (E_RNA) where: Base-Base interactions energy: -333.504 where: short stacking energy: -129.171 Base-Backbone interact. energy: 0.934 local terms energy: -148.481632 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -548.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.831297 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.184 local terms energy: -133.466420 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.652352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.252352 (E_RNA) where: Base-Base interactions energy: -279.655 where: short stacking energy: -101.267 Base-Backbone interact. energy: -1.111 local terms energy: -120.486742 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -563.540072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.740072 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.626 local terms energy: -130.860108 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -492.012321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.012321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.212321 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.148 local terms energy: -115.768887 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -420.620172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.620172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.020172 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -108.000 Base-Backbone interact. energy: 0.918 local terms energy: -108.581505 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -438.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.712689 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -94.484 Base-Backbone interact. energy: 1.558 local terms energy: -107.363810 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -636.060775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.060775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860775 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.545 local terms energy: -154.274602 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -596.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675028 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.301 local terms energy: -148.768086 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.579088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.379088 (E_RNA) where: Base-Base interactions energy: -331.245 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.578 local terms energy: -146.555939 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.073171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073171 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.951 local terms energy: -128.868850 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -496.053736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.853736 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -108.585 Base-Backbone interact. energy: -1.018 local terms energy: -130.726899 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -526.629761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.629761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.629761 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.584 local terms energy: -126.975347 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: -108.000 (S_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: 44 Temperature: 1.200000 Total energy: -562.476462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.276462 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -126.427 Base-Backbone interact. energy: 1.700 local terms energy: -144.216244 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -499.284241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.884241 (E_RNA) where: Base-Base interactions energy: -284.378 where: short stacking energy: -110.096 Base-Backbone interact. energy: 3.449 local terms energy: -122.955125 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -393.864870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264870 (E_RNA) where: Base-Base interactions energy: -212.165 where: short stacking energy: -85.693 Base-Backbone interact. energy: -0.357 local terms energy: -107.264262 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -491.728732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.728732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.128732 (E_RNA) where: Base-Base interactions energy: -281.004 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.602 local terms energy: -107.523197 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -647.076270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.076270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.876270 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.101 local terms energy: -164.780752 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -612.310606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110606 (E_RNA) where: Base-Base interactions energy: -350.118 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.850 local terms energy: -146.141988 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -592.733116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933116 (E_RNA) where: Base-Base interactions energy: -332.504 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.062 local terms energy: -150.491175 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: -109.800 (S_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: 45 Temperature: 1.050000 Total energy: -515.191047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.791047 (E_RNA) where: Base-Base interactions energy: -290.696 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.540 local terms energy: -137.555412 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -553.740299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540299 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.691 local terms energy: -130.400143 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: -106.200 (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: 45 Temperature: 1.150000 Total energy: -568.822389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822389 (E_RNA) where: Base-Base interactions energy: -326.564 where: short stacking energy: -130.073 Base-Backbone interact. energy: 2.062 local terms energy: -136.320006 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: -108.000 (S_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: 45 Temperature: 1.200000 Total energy: -529.579623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.579623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.779623 (E_RNA) where: Base-Base interactions energy: -289.818 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.163 local terms energy: -129.799206 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -421.177922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.977922 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -97.790 Base-Backbone interact. energy: -1.131 local terms energy: -109.079582 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -480.878303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.878303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278303 (E_RNA) where: Base-Base interactions energy: -279.022 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.818 local terms energy: -107.437982 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -498.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.759793 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.828 local terms energy: -123.490781 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: -100.800 (S_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: 46 Temperature: 0.900000 Total energy: -655.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257222 (E_RNA) where: Base-Base interactions energy: -375.490 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.612 local terms energy: -164.155184 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -621.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907987 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.826 local terms energy: -155.393511 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -591.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.795567 (E_RNA) where: Base-Base interactions energy: -337.967 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.609 local terms energy: -140.219343 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: -111.600 (S_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: 46 Temperature: 1.050000 Total energy: -540.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.577410 (E_RNA) where: Base-Base interactions energy: -309.141 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.729 local terms energy: -138.707715 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: -91.800 (S_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: 46 Temperature: 1.100000 Total energy: -572.929515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.129515 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.519 local terms energy: -136.681355 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: -109.800 (S_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: -536.697158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.297158 (E_RNA) where: Base-Base interactions energy: -296.636 where: short stacking energy: -112.737 Base-Backbone interact. energy: 2.443 local terms energy: -129.104425 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -537.803622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403622 (E_RNA) where: Base-Base interactions energy: -304.155 where: short stacking energy: -115.965 Base-Backbone interact. energy: 0.194 local terms energy: -129.442729 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -455.735794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.735794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.135794 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.731 local terms energy: -97.610595 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -548.471231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.871231 (E_RNA) where: Base-Base interactions energy: -310.327 where: short stacking energy: -128.245 Base-Backbone interact. energy: 0.198 local terms energy: -126.742238 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -483.173410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773410 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.076 local terms energy: -110.603921 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -642.562035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.562035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362035 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.166 local terms energy: -158.213916 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.233041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.833041 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -142.972 Base-Backbone interact. energy: 0.404 local terms energy: -146.534097 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -613.660443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.460443 (E_RNA) where: Base-Base interactions energy: -355.363 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.278 local terms energy: -142.819980 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -583.452263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652263 (E_RNA) where: Base-Base interactions energy: -341.960 where: short stacking energy: -136.878 Base-Backbone interact. energy: 1.378 local terms energy: -133.069932 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -539.510920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510920 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.427 local terms energy: -136.285329 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -531.950055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.950055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.550055 (E_RNA) where: Base-Base interactions energy: -318.944 where: short stacking energy: -114.372 Base-Backbone interact. energy: 2.556 local terms energy: -102.162108 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -562.913877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.713877 (E_RNA) where: Base-Base interactions energy: -323.291 where: short stacking energy: -127.619 Base-Backbone interact. energy: -1.093 local terms energy: -123.329468 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -518.543916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.543916 (E_RNA) where: Base-Base interactions energy: -284.556 where: short stacking energy: -115.159 Base-Backbone interact. energy: 1.652 local terms energy: -127.640103 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -502.893318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.893318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.693318 (E_RNA) where: Base-Base interactions energy: -272.637 where: short stacking energy: -103.769 Base-Backbone interact. energy: -1.196 local terms energy: -131.860375 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -485.965363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.565363 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -102.391 Base-Backbone interact. energy: -1.988 local terms energy: -128.194797 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023850 (E_RNA) where: Base-Base interactions energy: -342.228 where: short stacking energy: -138.909 Base-Backbone interact. energy: 0.236 local terms energy: -155.031808 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -109.800 (S_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: 48 Temperature: 0.950000 Total energy: -633.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861925 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.195 local terms energy: -155.640514 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: -113.400 (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: 48 Temperature: 1.000000 Total energy: -589.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699371 (E_RNA) where: Base-Base interactions energy: -340.477 where: short stacking energy: -127.173 Base-Backbone interact. energy: -1.330 local terms energy: -139.892707 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -591.485614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685614 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.752 local terms energy: -141.537024 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: -109.800 (S_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: 48 Temperature: 1.100000 Total energy: -555.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.014129 (E_RNA) where: Base-Base interactions energy: -312.575 where: short stacking energy: -121.775 Base-Backbone interact. energy: 0.269 local terms energy: -138.707506 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.208740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.408740 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.510 local terms energy: -128.134239 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -554.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.521945 (E_RNA) where: Base-Base interactions energy: -303.755 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.803 local terms energy: -136.963936 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -529.813518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.413518 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -113.819 Base-Backbone interact. energy: 2.729 local terms energy: -127.866229 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -501.856799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.856799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656799 (E_RNA) where: Base-Base interactions energy: -296.261 where: short stacking energy: -101.440 Base-Backbone interact. energy: 0.332 local terms energy: -108.728150 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -497.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144221 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.505 local terms energy: -113.064862 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -607.039846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639846 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -139.615 Base-Backbone interact. energy: -1.994 local terms energy: -149.412847 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -636.381514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.381514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181514 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.084 local terms energy: -155.831599 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -594.798104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.798104 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.313 local terms energy: -154.106598 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -567.021319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.821319 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -134.364 Base-Backbone interact. energy: 1.981 local terms energy: -139.735096 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -582.056959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656959 (E_RNA) where: Base-Base interactions energy: -337.709 where: short stacking energy: -131.390 Base-Backbone interact. energy: 0.404 local terms energy: -131.351974 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: -113.400 (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: 49 Temperature: 1.150000 Total energy: -542.115658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.715658 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -126.604 Base-Backbone interact. energy: -1.038 local terms energy: -121.705757 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -509.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758532 (E_RNA) where: Base-Base interactions energy: -289.086 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.262 local terms energy: -128.410016 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -513.196413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.196413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.596413 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.639 local terms energy: -117.316840 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -507.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516715 (E_RNA) where: Base-Base interactions energy: -290.449 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.497 local terms energy: -112.571232 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -439.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.117528 (E_RNA) where: Base-Base interactions energy: -240.978 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.446 local terms energy: -122.906582 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -641.781645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.781645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581645 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.843 local terms energy: -148.395634 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -600.041378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441378 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -147.082 Base-Backbone interact. energy: 0.862 local terms energy: -148.010869 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -583.792578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592578 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -134.805 Base-Backbone interact. energy: -1.235 local terms energy: -144.864440 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -584.724181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.924181 (E_RNA) where: Base-Base interactions energy: -329.981 where: short stacking energy: -133.027 Base-Backbone interact. energy: -1.197 local terms energy: -143.746535 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: -109.800 (S_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: 50 Temperature: 1.100000 Total energy: -584.713273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513273 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.111 local terms energy: -126.962580 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -557.222395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.022395 (E_RNA) where: Base-Base interactions energy: -317.689 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.353 local terms energy: -123.980695 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -533.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.189451 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -117.948 Base-Backbone interact. energy: -1.935 local terms energy: -124.956397 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.679629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.079629 (E_RNA) where: Base-Base interactions energy: -282.716 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.403 local terms energy: -121.960594 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -442.517704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.117704 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -98.474 Base-Backbone interact. energy: 1.415 local terms energy: -116.446059 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -499.584596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.584596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.184596 (E_RNA) where: Base-Base interactions energy: -276.636 where: short stacking energy: -110.028 Base-Backbone interact. energy: 2.374 local terms energy: -120.922367 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -650.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832701 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.143 local terms energy: -160.157475 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -603.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498092 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -143.578 Base-Backbone interact. energy: 0.552 local terms energy: -152.588607 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -580.251457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.251457 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -136.650 Base-Backbone interact. energy: 1.394 local terms energy: -144.718725 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -596.290528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.890528 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.238 local terms energy: -131.916155 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -582.618984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.818984 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.801 local terms energy: -142.902121 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: -109.800 (S_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: 51 Temperature: 1.150000 Total energy: -535.346728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.346728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.546728 (E_RNA) where: Base-Base interactions energy: -297.893 where: short stacking energy: -109.763 Base-Backbone interact. energy: 0.136 local terms energy: -136.789491 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -556.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.126762 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.982 local terms energy: -130.570476 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -480.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044556 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -98.666 Base-Backbone interact. energy: -1.168 local terms energy: -120.296007 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -480.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911648 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -97.386 Base-Backbone interact. energy: -1.164 local terms energy: -122.546535 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -505.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445305 (E_RNA) where: Base-Base interactions energy: -288.188 where: short stacking energy: -106.334 Base-Backbone interact. energy: 0.134 local terms energy: -113.392015 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -643.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520152 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.045 local terms energy: -153.950882 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -608.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168725 (E_RNA) where: Base-Base interactions energy: -352.060 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.125 local terms energy: -144.984092 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: -111.600 (S_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: -605.496544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296544 (E_RNA) where: Base-Base interactions energy: -349.701 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.946 local terms energy: -139.649008 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.026787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.026787 (E_RNA) where: Base-Base interactions energy: -327.635 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.495 local terms energy: -130.886052 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -590.594887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994887 (E_RNA) where: Base-Base interactions energy: -337.021 where: short stacking energy: -136.492 Base-Backbone interact. energy: -1.342 local terms energy: -140.631618 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -550.411800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.211800 (E_RNA) where: Base-Base interactions energy: -313.049 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.333 local terms energy: -130.830414 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -532.402804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.802804 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.699 local terms energy: -128.107206 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -482.485955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.485955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685955 (E_RNA) where: Base-Base interactions energy: -258.156 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.404 local terms energy: -114.126050 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -494.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.983988 (E_RNA) where: Base-Base interactions energy: -282.984 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.377 local terms energy: -104.622775 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -476.815087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215087 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.417 local terms energy: -113.954420 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -644.787387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.787387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587387 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.399 local terms energy: -161.592772 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -612.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038772 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.836 local terms energy: -145.155532 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -587.522720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.922720 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -141.532 Base-Backbone interact. energy: 2.229 local terms energy: -146.910397 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: -111.600 (S_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: 53 Temperature: 1.050000 Total energy: -571.698038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098038 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.062 local terms energy: -131.525300 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -565.247507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.447507 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.883 local terms energy: -144.967151 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: -109.800 (S_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: 53 Temperature: 1.150000 Total energy: -559.247260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.247260 (E_RNA) where: Base-Base interactions energy: -316.662 where: short stacking energy: -132.102 Base-Backbone interact. energy: 5.892 local terms energy: -140.477584 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: -108.000 (S_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: -538.632274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.632274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.832274 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -108.745 Base-Backbone interact. energy: 0.786 local terms energy: -116.246729 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -516.600453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.600453 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.661 local terms energy: -110.431352 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -496.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.994940 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -104.003 Base-Backbone interact. energy: -1.036 local terms energy: -114.077708 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -459.984017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.184017 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -97.108 Base-Backbone interact. energy: -1.362 local terms energy: -103.513530 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: -100.800 (S_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: 54 Temperature: 0.900000 Total energy: -641.592032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.592032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192032 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -150.973 Base-Backbone interact. energy: -1.113 local terms energy: -153.615572 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -621.512580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.512580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112580 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.422 local terms energy: -144.740636 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: -113.400 (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: 54 Temperature: 1.000000 Total energy: -590.620108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020108 (E_RNA) where: Base-Base interactions energy: -329.160 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.806 local terms energy: -149.053405 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -111.600 (S_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: 54 Temperature: 1.050000 Total energy: -578.331232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.731232 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.199 local terms energy: -139.863553 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -566.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731104 (E_RNA) where: Base-Base interactions energy: -325.690 where: short stacking energy: -133.905 Base-Backbone interact. energy: 1.495 local terms energy: -134.536480 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -543.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.005570 (E_RNA) where: Base-Base interactions energy: -303.653 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.117 local terms energy: -130.235947 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: -109.800 (S_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: -551.125728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.325728 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -114.530 Base-Backbone interact. energy: 0.134 local terms energy: -117.255395 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -500.209105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.409105 (E_RNA) where: Base-Base interactions energy: -294.274 where: short stacking energy: -104.789 Base-Backbone interact. energy: 0.146 local terms energy: -105.281319 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -479.439976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.439976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.639976 (E_RNA) where: Base-Base interactions energy: -270.964 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.021 local terms energy: -98.655295 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -489.940440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.340440 (E_RNA) where: Base-Base interactions energy: -260.382 where: short stacking energy: -106.702 Base-Backbone interact. energy: -1.513 local terms energy: -125.444773 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -639.008773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808773 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.391 local terms energy: -155.235825 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -612.370955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.370955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.770955 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.761 local terms energy: -148.764781 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: -111.600 (S_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: 55 Temperature: 1.000000 Total energy: -592.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.240120 (E_RNA) where: Base-Base interactions energy: -334.006 where: short stacking energy: -141.005 Base-Backbone interact. energy: -1.332 local terms energy: -145.902226 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: -111.600 (S_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: 55 Temperature: 1.050000 Total energy: -568.898981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.098981 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.241 local terms energy: -131.342036 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: -109.800 (S_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: 55 Temperature: 1.100000 Total energy: -572.165135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.165135 (E_RNA) where: Base-Base interactions energy: -327.867 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.780 local terms energy: -135.517243 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -545.324463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.324463 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -117.824 Base-Backbone interact. energy: 1.579 local terms energy: -134.406648 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: -108.000 (S_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: -540.978922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.778922 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -117.950 Base-Backbone interact. energy: -1.371 local terms energy: -118.818281 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.856588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.056588 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.907 local terms energy: -124.971866 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -509.198490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.198490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.198490 (E_RNA) where: Base-Base interactions energy: -297.858 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.264 local terms energy: -112.076522 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -483.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497769 (E_RNA) where: Base-Base interactions energy: -271.419 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.566 local terms energy: -108.943247 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -641.414824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.414824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014824 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.190 local terms energy: -147.955400 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -617.461111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.461111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.261111 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.963 local terms energy: -145.192419 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -603.520764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.920764 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -138.694 Base-Backbone interact. energy: -1.109 local terms energy: -151.260100 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: -111.600 (S_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: 56 Temperature: 1.050000 Total energy: -582.926161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926161 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -137.095 Base-Backbone interact. energy: -1.522 local terms energy: -139.780177 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -578.945298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.345298 (E_RNA) where: Base-Base interactions energy: -323.480 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.879 local terms energy: -142.986792 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -564.353999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.553999 (E_RNA) where: Base-Base interactions energy: -305.999 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.411 local terms energy: -148.144147 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: -109.800 (S_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: -557.162313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362313 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.356 local terms energy: -137.834627 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.050955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.850955 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -99.892 Base-Backbone interact. energy: -1.085 local terms energy: -109.812695 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -498.721434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.321434 (E_RNA) where: Base-Base interactions energy: -274.007 where: short stacking energy: -109.229 Base-Backbone interact. energy: 0.558 local terms energy: -131.323474 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -480.179229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.179229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779229 (E_RNA) where: Base-Base interactions energy: -274.050 where: short stacking energy: -102.797 Base-Backbone interact. energy: 4.480 local terms energy: -106.209272 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -648.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.657333 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.640 local terms energy: -159.147199 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -611.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399602 (E_RNA) where: Base-Base interactions energy: -361.923 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.735 local terms energy: -135.741665 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -113.400 (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: 57 Temperature: 1.000000 Total energy: -586.535290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.935290 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.783 local terms energy: -145.875557 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: -111.600 (S_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: 57 Temperature: 1.050000 Total energy: -561.344976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.544976 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.988 local terms energy: -146.887575 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: -109.800 (S_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: 57 Temperature: 1.100000 Total energy: -581.660765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.060765 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.662 local terms energy: -127.885621 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -596.295382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495382 (E_RNA) where: Base-Base interactions energy: -339.795 where: short stacking energy: -140.916 Base-Backbone interact. energy: 0.088 local terms energy: -146.788772 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: -109.800 (S_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: 57 Temperature: 1.200000 Total energy: -552.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.061629 (E_RNA) where: Base-Base interactions energy: -304.789 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.518 local terms energy: -133.754821 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -521.614710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.414710 (E_RNA) where: Base-Base interactions energy: -302.851 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.886 local terms energy: -111.677313 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -511.614733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.014733 (E_RNA) where: Base-Base interactions energy: -284.994 where: short stacking energy: -105.765 Base-Backbone interact. energy: 0.595 local terms energy: -124.615263 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -473.856999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256999 (E_RNA) where: Base-Base interactions energy: -266.382 where: short stacking energy: -107.225 Base-Backbone interact. energy: -1.065 local terms energy: -112.810691 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -640.283118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.283118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883118 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.096 local terms energy: -155.272184 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -613.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134473 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.471 local terms energy: -144.397250 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: -113.400 (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: 58 Temperature: 1.000000 Total energy: -606.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956724 (E_RNA) where: Base-Base interactions energy: -346.556 where: short stacking energy: -146.598 Base-Backbone interact. energy: -1.399 local terms energy: -147.001640 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: -111.600 (S_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: 58 Temperature: 1.050000 Total energy: -570.595655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595655 (E_RNA) where: Base-Base interactions energy: -316.347 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.489 local terms energy: -145.759949 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -579.681538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.881538 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.211 local terms energy: -133.908009 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: -109.800 (S_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: 58 Temperature: 1.150000 Total energy: -571.679716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.079716 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.444 local terms energy: -133.503848 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -552.712529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712529 (E_RNA) where: Base-Base interactions energy: -311.559 where: short stacking energy: -131.321 Base-Backbone interact. energy: 4.689 local terms energy: -137.842309 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: -108.000 (S_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: 58 Temperature: 1.250000 Total energy: -546.618976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.218976 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.629 local terms energy: -131.612580 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -494.763341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.763341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.163341 (E_RNA) where: Base-Base interactions energy: -280.526 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.233 local terms energy: -120.405109 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -508.386125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.986125 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -97.208 Base-Backbone interact. energy: 0.394 local terms energy: -118.973753 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -651.050851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.050851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850851 (E_RNA) where: Base-Base interactions energy: -371.613 where: short stacking energy: -153.907 Base-Backbone interact. energy: -1.545 local terms energy: -162.714436 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -617.152219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.152219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952219 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.719 local terms energy: -148.991016 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -590.751539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.151539 (E_RNA) where: Base-Base interactions energy: -341.405 where: short stacking energy: -141.965 Base-Backbone interact. energy: -1.846 local terms energy: -135.900434 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -111.600 (S_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: 59 Temperature: 1.050000 Total energy: -597.407840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607840 (E_RNA) where: Base-Base interactions energy: -344.805 where: short stacking energy: -137.947 Base-Backbone interact. energy: 3.096 local terms energy: -145.898513 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -547.753597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.353597 (E_RNA) where: Base-Base interactions energy: -304.970 where: short stacking energy: -123.940 Base-Backbone interact. energy: 0.957 local terms energy: -130.340774 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -536.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508239 (E_RNA) where: Base-Base interactions energy: -312.126 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.607 local terms energy: -119.774950 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -563.972877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.772877 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -130.649 Base-Backbone interact. energy: 0.361 local terms energy: -138.201504 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -537.203874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.603874 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.140 local terms energy: -130.327992 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -511.862966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.062966 (E_RNA) where: Base-Base interactions energy: -297.557 where: short stacking energy: -114.651 Base-Backbone interact. energy: 1.209 local terms energy: -105.714853 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -458.647429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847429 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -108.590 Base-Backbone interact. energy: -0.736 local terms energy: -113.852087 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: -91.800 (S_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: 60 Temperature: 0.900000 Total energy: -649.253936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.253936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053936 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.187 local terms energy: -159.882693 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -612.433065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033065 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.719 local terms energy: -137.458324 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.855683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.855683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855683 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.113 local terms energy: -145.763900 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -571.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724465 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.051 local terms energy: -133.800560 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.390803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.390803 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -114.541 Base-Backbone interact. energy: 0.012 local terms energy: -136.753915 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -548.373005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.773005 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.527 local terms energy: -124.562958 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -549.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.155255 (E_RNA) where: Base-Base interactions energy: -306.978 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.633 local terms energy: -133.567283 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -537.703497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.903497 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -118.419 Base-Backbone interact. energy: 0.060 local terms energy: -134.347713 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -495.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.376381 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.378 local terms energy: -119.880513 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -501.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.220792 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.355 local terms energy: -126.254000 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -643.696953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.696953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096953 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.276 local terms energy: -156.299319 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -613.535266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.535266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335266 (E_RNA) where: Base-Base interactions energy: -353.044 where: short stacking energy: -149.220 Base-Backbone interact. energy: -1.134 local terms energy: -144.156415 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -603.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992053 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -128.852 Base-Backbone interact. energy: -1.319 local terms energy: -140.999412 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -586.801723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.401723 (E_RNA) where: Base-Base interactions energy: -328.540 where: short stacking energy: -130.849 Base-Backbone interact. energy: 2.327 local terms energy: -147.188572 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -556.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.787097 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -121.375 Base-Backbone interact. energy: 0.001 local terms energy: -129.827169 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -539.077637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.677637 (E_RNA) where: Base-Base interactions energy: -304.340 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.428 local terms energy: -120.910191 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -533.201462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.001462 (E_RNA) where: Base-Base interactions energy: -298.253 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.651 local terms energy: -130.323768 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -548.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.739130 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.208 local terms energy: -124.944293 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -487.171549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.571549 (E_RNA) where: Base-Base interactions energy: -263.514 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.675 local terms energy: -129.381911 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -493.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185117 (E_RNA) where: Base-Base interactions energy: -289.544 where: short stacking energy: -115.298 Base-Backbone interact. energy: 0.083 local terms energy: -106.724044 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -647.245153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.245153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045153 (E_RNA) where: Base-Base interactions energy: -370.688 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.668 local terms energy: -160.747683 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -604.429937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229937 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -145.133 Base-Backbone interact. energy: 0.183 local terms energy: -140.050405 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -600.338598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138598 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.906 local terms energy: -137.427372 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -579.528830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128830 (E_RNA) where: Base-Base interactions energy: -334.505 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.873 local terms energy: -130.750900 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -557.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393071 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.942 local terms energy: -150.953437 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -560.643081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.643081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.043081 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -136.657 Base-Backbone interact. energy: 0.443 local terms energy: -121.517960 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -561.080422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.680422 (E_RNA) where: Base-Base interactions energy: -320.142 where: short stacking energy: -133.633 Base-Backbone interact. energy: 2.337 local terms energy: -129.875687 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -541.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818404 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -122.087 Base-Backbone interact. energy: 0.195 local terms energy: -140.834070 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -486.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.188702 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -105.195 Base-Backbone interact. energy: -0.156 local terms energy: -126.333722 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -474.657903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.657903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.257903 (E_RNA) where: Base-Base interactions energy: -279.799 where: short stacking energy: -103.058 Base-Backbone interact. energy: 0.448 local terms energy: -91.805601 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -643.817190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.817190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617190 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.606 local terms energy: -149.566033 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -625.253047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.253047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.053047 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.881 local terms energy: -143.397047 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -606.953047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353047 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.000 local terms energy: -145.021140 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: -111.600 (S_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: -565.908435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508435 (E_RNA) where: Base-Base interactions energy: -318.146 where: short stacking energy: -109.904 Base-Backbone interact. energy: 0.086 local terms energy: -134.448199 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.257918 (E_RNA) where: Base-Base interactions energy: -313.354 where: short stacking energy: -128.095 Base-Backbone interact. energy: 0.388 local terms energy: -135.291975 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: -109.800 (S_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: 63 Temperature: 1.150000 Total energy: -558.184704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784704 (E_RNA) where: Base-Base interactions energy: -310.930 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.792 local terms energy: -133.063090 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -539.257559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.257559 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.368 local terms energy: -135.155049 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: -108.000 (S_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: 63 Temperature: 1.250000 Total energy: -531.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.967561 (E_RNA) where: Base-Base interactions energy: -300.497 where: short stacking energy: -125.037 Base-Backbone interact. energy: -1.296 local terms energy: -125.277585 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -486.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.332641 (E_RNA) where: Base-Base interactions energy: -266.102 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.275 local terms energy: -115.955686 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -494.263895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.863895 (E_RNA) where: Base-Base interactions energy: -290.747 where: short stacking energy: -117.223 Base-Backbone interact. energy: 1.317 local terms energy: -109.433789 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -648.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137730 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.233 local terms energy: -162.432950 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -622.383069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.383069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.983069 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -149.807 Base-Backbone interact. energy: -1.978 local terms energy: -138.378737 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -113.400 (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: 64 Temperature: 1.000000 Total energy: -621.230655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.230655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830655 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -155.130 Base-Backbone interact. energy: 0.163 local terms energy: -145.111452 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -585.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569056 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.813 local terms energy: -125.086014 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -562.920737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.720737 (E_RNA) where: Base-Base interactions energy: -314.285 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.596 local terms energy: -132.839517 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -554.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637489 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -134.809 Base-Backbone interact. energy: 3.143 local terms energy: -127.763616 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -543.042655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.042655 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.852 local terms energy: -121.139044 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -540.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.017337 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -120.376 Base-Backbone interact. energy: -1.043 local terms energy: -122.125665 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -509.046196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246196 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -123.390 Base-Backbone interact. energy: 0.769 local terms energy: -118.362963 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -472.189202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.389202 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -110.532 Base-Backbone interact. energy: 1.245 local terms energy: -104.073009 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: -100.800 (S_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: 65 Temperature: 0.900000 Total energy: -641.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.735774 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.103 local terms energy: -158.229940 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -630.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.259664 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -145.120 Base-Backbone interact. energy: 4.883 local terms energy: -155.099144 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -625.755167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.755167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.355167 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -148.926 Base-Backbone interact. energy: 0.498 local terms energy: -148.640094 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -579.643629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.443629 (E_RNA) where: Base-Base interactions energy: -345.500 where: short stacking energy: -115.039 Base-Backbone interact. energy: -1.555 local terms energy: -117.389143 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -572.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710248 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.366 local terms energy: -140.013386 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -569.217337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.617337 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -130.833 Base-Backbone interact. energy: 0.712 local terms energy: -136.529931 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -528.093299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.093299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.493299 (E_RNA) where: Base-Base interactions energy: -301.440 where: short stacking energy: -128.803 Base-Backbone interact. energy: 6.040 local terms energy: -130.093567 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: -102.600 (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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -528.143247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.143247 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.465 local terms energy: -128.000706 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -503.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.304794 (E_RNA) where: Base-Base interactions energy: -276.775 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.034 local terms energy: -116.495806 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -452.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.152067 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -102.628 Base-Backbone interact. energy: 0.813 local terms energy: -115.808587 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -644.223328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.223328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.623328 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.859 local terms energy: -157.091469 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -632.027967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627967 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.856 local terms energy: -152.487679 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -622.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728951 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -149.371 Base-Backbone interact. energy: -1.567 local terms energy: -140.637470 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -570.293177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.893177 (E_RNA) where: Base-Base interactions energy: -331.879 where: short stacking energy: -117.976 Base-Backbone interact. energy: -1.156 local terms energy: -123.858068 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -564.579705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.179705 (E_RNA) where: Base-Base interactions energy: -319.095 where: short stacking energy: -132.162 Base-Backbone interact. energy: 2.201 local terms energy: -134.285803 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -567.472473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.072473 (E_RNA) where: Base-Base interactions energy: -317.470 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.785 local terms energy: -135.817523 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -556.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549014 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.376 local terms energy: -141.753339 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -525.958647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.158647 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -124.715 Base-Backbone interact. energy: -1.020 local terms energy: -118.997304 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -524.283752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.283752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.683752 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -120.370 Base-Backbone interact. energy: 1.263 local terms energy: -100.741435 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -508.916761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.916761 (E_RNA) where: Base-Base interactions energy: -301.125 where: short stacking energy: -106.342 Base-Backbone interact. energy: 0.049 local terms energy: -108.839991 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -639.414387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.414387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214387 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.066 local terms energy: -159.178230 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -628.779053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.779053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579053 (E_RNA) where: Base-Base interactions energy: -355.967 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.541 local terms energy: -157.071477 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -610.874696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.874696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274696 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -144.496 Base-Backbone interact. energy: -1.424 local terms energy: -149.680068 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -594.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440938 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.328 local terms energy: -126.794834 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -566.508420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.108420 (E_RNA) where: Base-Base interactions energy: -334.330 where: short stacking energy: -120.718 Base-Backbone interact. energy: -0.906 local terms energy: -117.872147 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -576.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238275 (E_RNA) where: Base-Base interactions energy: -326.209 where: short stacking energy: -139.099 Base-Backbone interact. energy: 0.468 local terms energy: -141.178245 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -567.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.967038 (E_RNA) where: Base-Base interactions energy: -311.848 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.836 local terms energy: -141.283574 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -519.545626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.545626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.145626 (E_RNA) where: Base-Base interactions energy: -295.384 where: short stacking energy: -111.521 Base-Backbone interact. energy: 1.045 local terms energy: -120.806030 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -544.110756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910756 (E_RNA) where: Base-Base interactions energy: -318.000 where: short stacking energy: -124.035 Base-Backbone interact. energy: 0.597 local terms energy: -120.508210 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -504.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843665 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -106.008 Base-Backbone interact. energy: 0.067 local terms energy: -128.076333 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -638.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257508 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.865 local terms energy: -154.915642 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: -115.200 (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: 68 Temperature: 0.950000 Total energy: -630.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879520 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.234 local terms energy: -155.731462 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -608.603489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.603489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.203489 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.752 local terms energy: -149.783944 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -580.417473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.817473 (E_RNA) where: Base-Base interactions energy: -339.474 where: short stacking energy: -128.604 Base-Backbone interact. energy: 0.062 local terms energy: -129.404897 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -579.696840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496840 (E_RNA) where: Base-Base interactions energy: -329.504 where: short stacking energy: -125.620 Base-Backbone interact. energy: -1.148 local terms energy: -133.845146 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -570.989597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.389597 (E_RNA) where: Base-Base interactions energy: -327.719 where: short stacking energy: -137.710 Base-Backbone interact. energy: -1.636 local terms energy: -130.034023 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -542.927400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527400 (E_RNA) where: Base-Base interactions energy: -313.075 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.034 local terms energy: -125.418511 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -525.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.369042 (E_RNA) where: Base-Base interactions energy: -307.515 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.276 local terms energy: -111.578773 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -525.320126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.320126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.720126 (E_RNA) where: Base-Base interactions energy: -312.018 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.713 local terms energy: -109.989449 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -522.334588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.534588 (E_RNA) where: Base-Base interactions energy: -291.555 where: short stacking energy: -114.568 Base-Backbone interact. energy: 0.646 local terms energy: -121.625459 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: -109.800 (S_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: 69 Temperature: 0.900000 Total energy: -634.972245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.972245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772245 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.526 local terms energy: -152.041963 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: -115.200 (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: 69 Temperature: 0.950000 Total energy: -634.984679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.984679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784679 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.047 local terms energy: -153.293181 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.308743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108743 (E_RNA) where: Base-Base interactions energy: -329.279 where: short stacking energy: -136.237 Base-Backbone interact. energy: -2.165 local terms energy: -147.665405 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -595.180559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780559 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.753 local terms energy: -133.175934 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -598.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738946 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -137.033 Base-Backbone interact. energy: -1.626 local terms energy: -127.555728 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -568.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.905194 (E_RNA) where: Base-Base interactions energy: -318.832 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.394 local terms energy: -135.679068 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -529.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.636871 (E_RNA) where: Base-Base interactions energy: -291.205 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.240 local terms energy: -132.192195 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -521.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.991242 (E_RNA) where: Base-Base interactions energy: -294.676 where: short stacking energy: -119.729 Base-Backbone interact. energy: 0.415 local terms energy: -119.730006 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -542.475056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.475056 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -114.936 Base-Backbone interact. energy: 2.554 local terms energy: -126.644359 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -530.974104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.174104 (E_RNA) where: Base-Base interactions energy: -300.314 where: short stacking energy: -119.777 Base-Backbone interact. energy: 1.232 local terms energy: -122.092748 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: -109.800 (S_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: -648.750097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.750097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550097 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.084 local terms energy: -163.315304 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -642.970242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.970242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770242 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.482 local terms energy: -156.756609 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -610.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.230066 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -137.294 Base-Backbone interact. energy: -1.400 local terms energy: -141.941447 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -607.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121971 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -139.912 Base-Backbone interact. energy: -1.347 local terms energy: -151.991235 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: -109.800 (S_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: 70 Temperature: 1.100000 Total energy: -590.400812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000812 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -139.762 Base-Backbone interact. energy: -1.524 local terms energy: -142.114299 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -558.969058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.569058 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.982 local terms energy: -137.654005 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -547.540068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.940068 (E_RNA) where: Base-Base interactions energy: -318.815 where: short stacking energy: -129.128 Base-Backbone interact. energy: 0.312 local terms energy: -117.436932 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -522.639226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.439226 (E_RNA) where: Base-Base interactions energy: -298.136 where: short stacking energy: -107.867 Base-Backbone interact. energy: 1.392 local terms energy: -128.694775 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -528.166992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966992 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.634 local terms energy: -122.473517 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -523.051077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.451077 (E_RNA) where: Base-Base interactions energy: -287.213 where: short stacking energy: -112.037 Base-Backbone interact. energy: 0.004 local terms energy: -124.241387 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -626.833099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.833099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.633099 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.072 local terms energy: -147.176805 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -637.451579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.451579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251579 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.426 local terms energy: -154.391323 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -609.416580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.816580 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.504 local terms energy: -135.971079 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -111.600 (S_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: 71 Temperature: 1.050000 Total energy: -585.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451751 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -129.161 Base-Backbone interact. energy: 0.023 local terms energy: -129.307923 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -578.946676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546676 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -136.790 Base-Backbone interact. energy: -1.307 local terms energy: -134.366170 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -555.890344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.890344 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.111 local terms energy: -138.506204 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -558.810833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210833 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.095 local terms energy: -128.511543 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -521.478970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.478970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.478970 (E_RNA) where: Base-Base interactions energy: -282.767 where: short stacking energy: -109.605 Base-Backbone interact. energy: -0.517 local terms energy: -130.194157 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -529.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.649467 (E_RNA) where: Base-Base interactions energy: -300.944 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.168 local terms energy: -125.536794 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -502.139867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.339867 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -102.524 Base-Backbone interact. energy: 1.026 local terms energy: -132.534364 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: -109.800 (S_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: 72 Temperature: 0.900000 Total energy: -633.684129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.684129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.084129 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.518 local terms energy: -155.728788 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -637.735202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.535202 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.677 local terms energy: -151.003259 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.360887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.160887 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.733 local terms energy: -128.596936 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -574.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.579042 (E_RNA) where: Base-Base interactions energy: -315.659 where: short stacking energy: -127.067 Base-Backbone interact. energy: 0.433 local terms energy: -146.353746 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -584.131500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.731500 (E_RNA) where: Base-Base interactions energy: -323.966 where: short stacking energy: -133.977 Base-Backbone interact. energy: 0.627 local terms energy: -147.393124 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.869914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469914 (E_RNA) where: Base-Base interactions energy: -307.511 where: short stacking energy: -118.671 Base-Backbone interact. energy: 1.514 local terms energy: -136.472137 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -540.545447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.345447 (E_RNA) where: Base-Base interactions energy: -301.324 where: short stacking energy: -121.002 Base-Backbone interact. energy: 1.986 local terms energy: -135.007086 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -546.041858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.841858 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.302 local terms energy: -126.337639 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -508.450913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.450913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450913 (E_RNA) where: Base-Base interactions energy: -281.643 where: short stacking energy: -109.532 Base-Backbone interact. energy: -1.009 local terms energy: -126.799160 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -496.483279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.283279 (E_RNA) where: Base-Base interactions energy: -270.923 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.716 local terms energy: -118.644894 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -637.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216216 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -145.669 Base-Backbone interact. energy: 0.179 local terms energy: -161.025665 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -637.355708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.355708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155708 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.326 local terms energy: -159.097631 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -594.461513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261513 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -117.125 Base-Backbone interact. energy: -1.293 local terms energy: -136.064074 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -593.012896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612896 (E_RNA) where: Base-Base interactions energy: -341.478 where: short stacking energy: -139.384 Base-Backbone interact. energy: 0.149 local terms energy: -138.284679 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -571.014330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.614330 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -124.993 Base-Backbone interact. energy: 0.939 local terms energy: -142.292691 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -570.883656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083656 (E_RNA) where: Base-Base interactions energy: -328.960 where: short stacking energy: -131.467 Base-Backbone interact. energy: 1.044 local terms energy: -133.167827 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -557.340442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340442 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -133.252 Base-Backbone interact. energy: 2.784 local terms energy: -132.729321 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -518.179664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.179664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.979664 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.045 local terms energy: -133.781077 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -538.476408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.476408 (E_RNA) where: Base-Base interactions energy: -307.340 where: short stacking energy: -124.665 Base-Backbone interact. energy: 0.753 local terms energy: -124.386241 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -484.617279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217279 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -96.095 Base-Backbone interact. energy: 0.349 local terms energy: -112.154179 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -645.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068392 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.205 local terms energy: -158.895184 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -619.254004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.254004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.054004 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.987 local terms energy: -143.670805 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.557729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.157729 (E_RNA) where: Base-Base interactions energy: -345.564 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.763 local terms energy: -134.831071 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -584.534282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.334282 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -128.285 Base-Backbone interact. energy: 0.656 local terms energy: -130.761266 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: -115.200 (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: 74 Temperature: 1.100000 Total energy: -568.957448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757448 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -124.550 Base-Backbone interact. energy: 3.930 local terms energy: -145.343129 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -564.826618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.226618 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -125.057 Base-Backbone interact. energy: -1.215 local terms energy: -142.067795 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -558.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319738 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -116.236 Base-Backbone interact. energy: 0.054 local terms energy: -133.703669 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -523.264951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.664951 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.198 local terms energy: -122.689526 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -533.197832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397832 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.733 local terms energy: -121.086711 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -516.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197197 (E_RNA) where: Base-Base interactions energy: -294.263 where: short stacking energy: -108.652 Base-Backbone interact. energy: -0.300 local terms energy: -113.634107 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -638.694874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.694874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494874 (E_RNA) where: Base-Base interactions energy: -368.724 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.007 local terms energy: -154.991064 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -616.795609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.795609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395609 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -149.350 Base-Backbone interact. energy: 0.138 local terms energy: -149.699249 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -621.637877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.637877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837877 (E_RNA) where: Base-Base interactions energy: -360.403 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.691 local terms energy: -150.744063 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -109.800 (S_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: 75 Temperature: 1.050000 Total energy: -573.007121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607121 (E_RNA) where: Base-Base interactions energy: -332.426 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.662 local terms energy: -126.766606 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -576.464988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.864988 (E_RNA) where: Base-Base interactions energy: -329.486 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.405 local terms energy: -134.974010 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.969719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.569719 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -124.998 Base-Backbone interact. energy: 0.899 local terms energy: -137.839411 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -553.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.215052 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -129.175 Base-Backbone interact. energy: -1.213 local terms energy: -121.780700 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -539.614366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.614366 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -127.120 Base-Backbone interact. energy: 3.422 local terms energy: -122.011344 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -534.336742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.736742 (E_RNA) where: Base-Base interactions energy: -314.669 where: short stacking energy: -127.265 Base-Backbone interact. energy: -1.439 local terms energy: -115.628569 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -518.673257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.273257 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.206 local terms energy: -117.081096 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -638.731421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.731421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531421 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.176 local terms energy: -154.148998 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -115.200 (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: 76 Temperature: 0.950000 Total energy: -617.150595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.150595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350595 (E_RNA) where: Base-Base interactions energy: -350.741 where: short stacking energy: -145.565 Base-Backbone interact. energy: 3.726 local terms energy: -160.335246 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -109.800 (S_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: 76 Temperature: 1.000000 Total energy: -593.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.113594 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -140.762 Base-Backbone interact. energy: 1.725 local terms energy: -141.958792 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -616.961323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561323 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.495 local terms energy: -153.654419 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -564.888729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.488729 (E_RNA) where: Base-Base interactions energy: -328.603 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.207 local terms energy: -122.679349 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -548.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.805855 (E_RNA) where: Base-Base interactions energy: -298.889 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.357 local terms energy: -133.767111 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -543.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.937564 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.393 local terms energy: -130.052168 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: -99.000 (S_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: 76 Temperature: 1.250000 Total energy: -545.418323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.418323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.618323 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.116 local terms energy: -120.506137 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -523.514986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.514986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.514986 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -116.956 Base-Backbone interact. energy: 0.774 local terms energy: -115.130271 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -509.258622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.858622 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -110.607 Base-Backbone interact. energy: 0.647 local terms energy: -130.717669 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -637.643866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.643866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443866 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.071 local terms energy: -166.038825 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: -115.200 (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: 77 Temperature: 0.950000 Total energy: -607.968800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368800 (E_RNA) where: Base-Base interactions energy: -344.158 where: short stacking energy: -136.481 Base-Backbone interact. energy: 0.727 local terms energy: -152.938164 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -111.600 (S_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: 77 Temperature: 1.000000 Total energy: -599.779432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379432 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -144.742 Base-Backbone interact. energy: 2.734 local terms energy: -139.456216 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -606.123396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723396 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.198 local terms energy: -139.885136 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -577.285754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085754 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.323 local terms energy: -131.571461 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -573.160332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960332 (E_RNA) where: Base-Base interactions energy: -321.413 where: short stacking energy: -126.913 Base-Backbone interact. energy: -1.302 local terms energy: -135.245958 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -525.999811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.399811 (E_RNA) where: Base-Base interactions energy: -296.977 where: short stacking energy: -105.875 Base-Backbone interact. energy: 0.045 local terms energy: -126.468641 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: -102.600 (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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -541.744662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.944662 (E_RNA) where: Base-Base interactions energy: -300.703 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.733 local terms energy: -130.508529 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -514.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.751130 (E_RNA) where: Base-Base interactions energy: -279.078 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.331 local terms energy: -121.341875 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: -113.400 (S_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: 77 Temperature: 1.350000 Total energy: -513.436805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.436805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.836805 (E_RNA) where: Base-Base interactions energy: -286.287 where: short stacking energy: -109.713 Base-Backbone interact. energy: -0.117 local terms energy: -124.432534 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -638.603983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.603983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403983 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.100 local terms energy: -158.510072 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -115.200 (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: 78 Temperature: 0.950000 Total energy: -605.646840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246840 (E_RNA) where: Base-Base interactions energy: -339.929 where: short stacking energy: -147.502 Base-Backbone interact. energy: 0.844 local terms energy: -153.162375 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -612.591525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.591525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991525 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.152 local terms energy: -140.490647 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: -111.600 (S_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: 78 Temperature: 1.050000 Total energy: -585.511164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.711164 (E_RNA) where: Base-Base interactions energy: -338.229 where: short stacking energy: -143.352 Base-Backbone interact. energy: 1.603 local terms energy: -139.085103 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: -109.800 (S_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: 78 Temperature: 1.100000 Total energy: -585.592830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.192830 (E_RNA) where: Base-Base interactions energy: -338.718 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.340 local terms energy: -133.197272 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.743210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.543210 (E_RNA) where: Base-Base interactions energy: -326.523 where: short stacking energy: -129.939 Base-Backbone interact. energy: -1.691 local terms energy: -128.453162 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -539.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.328189 (E_RNA) where: Base-Base interactions energy: -291.614 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.421 local terms energy: -137.293212 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -516.708072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.908072 (E_RNA) where: Base-Base interactions energy: -284.712 where: short stacking energy: -120.514 Base-Backbone interact. energy: 0.063 local terms energy: -122.258558 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -540.400274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.200274 (E_RNA) where: Base-Base interactions energy: -309.277 where: short stacking energy: -120.714 Base-Backbone interact. energy: -1.223 local terms energy: -123.699742 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -516.049018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.049018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.249018 (E_RNA) where: Base-Base interactions energy: -306.317 where: short stacking energy: -114.616 Base-Backbone interact. energy: -1.258 local terms energy: -107.673945 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: -100.800 (S_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: 79 Temperature: 0.900000 Total energy: -640.871176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.871176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671176 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.344 local terms energy: -143.921178 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -625.327724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.327724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127724 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.304 local terms energy: -152.724501 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -598.752328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152328 (E_RNA) where: Base-Base interactions energy: -346.808 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.403 local terms energy: -139.941038 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: -111.600 (S_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: 79 Temperature: 1.050000 Total energy: -589.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249784 (E_RNA) where: Base-Base interactions energy: -340.822 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.206 local terms energy: -133.313546 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -580.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003022 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.475 local terms energy: -140.212431 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -565.929578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.529578 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.568 local terms energy: -135.324205 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: -104.400 (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: 79 Temperature: 1.200000 Total energy: -556.249324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.049324 (E_RNA) where: Base-Base interactions energy: -321.725 where: short stacking energy: -124.510 Base-Backbone interact. energy: -1.288 local terms energy: -118.036769 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -528.426637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.826637 (E_RNA) where: Base-Base interactions energy: -300.146 where: short stacking energy: -123.057 Base-Backbone interact. energy: 1.355 local terms energy: -118.035578 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -510.228854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.628854 (E_RNA) where: Base-Base interactions energy: -296.199 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.446 local terms energy: -101.983215 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -518.517178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.517178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.117178 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.389 local terms energy: -120.712924 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -638.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477432 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.367 local terms energy: -151.140512 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -631.361857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961857 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -148.468 Base-Backbone interact. energy: -1.433 local terms energy: -151.359977 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -606.390975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.190975 (E_RNA) where: Base-Base interactions energy: -349.398 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.379 local terms energy: -141.414150 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -590.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892527 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.911 local terms energy: -140.764351 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -106.200 (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: 80 Temperature: 1.100000 Total energy: -573.237723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637723 (E_RNA) where: Base-Base interactions energy: -338.906 where: short stacking energy: -133.818 Base-Backbone interact. energy: -1.079 local terms energy: -121.653174 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -572.122185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322185 (E_RNA) where: Base-Base interactions energy: -320.433 where: short stacking energy: -127.854 Base-Backbone interact. energy: -1.552 local terms energy: -140.394921 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -109.800 (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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -553.193178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.793178 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.436 local terms energy: -131.733977 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -520.622433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.622433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.022433 (E_RNA) where: Base-Base interactions energy: -291.330 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.637 local terms energy: -126.055558 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -509.268811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.668811 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -104.985 Base-Backbone interact. energy: 1.540 local terms energy: -133.823182 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -518.026090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.026090 (E_RNA) where: Base-Base interactions energy: -290.870 where: short stacking energy: -120.626 Base-Backbone interact. energy: 1.289 local terms energy: -120.444978 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -637.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751066 (E_RNA) where: Base-Base interactions energy: -371.847 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.404 local terms energy: -151.499828 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -625.455692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.455692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255692 (E_RNA) where: Base-Base interactions energy: -357.085 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.222 local terms energy: -152.949505 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -612.767907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367907 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.946 local terms energy: -139.063000 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.957492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.557492 (E_RNA) where: Base-Base interactions energy: -322.758 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.135 local terms energy: -157.664015 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -589.542373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.342373 (E_RNA) where: Base-Base interactions energy: -344.429 where: short stacking energy: -146.464 Base-Backbone interact. energy: -1.158 local terms energy: -128.755473 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -570.663779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.263779 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -129.902 Base-Backbone interact. energy: 4.368 local terms energy: -143.993566 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -557.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.167301 (E_RNA) where: Base-Base interactions energy: -331.151 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.294 local terms energy: -113.935960 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -537.987184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.587184 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -121.916 Base-Backbone interact. energy: -2.612 local terms energy: -115.797234 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -513.683406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.683406 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.019 local terms energy: -119.383858 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -521.100154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.100154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.700154 (E_RNA) where: Base-Base interactions energy: -300.750 where: short stacking energy: -127.075 Base-Backbone interact. energy: 1.253 local terms energy: -108.203684 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -631.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.005697 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.385 local terms energy: -141.567323 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -627.048271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.048271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648271 (E_RNA) where: Base-Base interactions energy: -363.830 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.233 local terms energy: -149.585758 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -616.266018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.266018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.066018 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.244 local terms energy: -145.682884 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -568.376359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576359 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -140.301 Base-Backbone interact. energy: 1.395 local terms energy: -134.058830 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -589.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406379 (E_RNA) where: Base-Base interactions energy: -344.444 where: short stacking energy: -147.537 Base-Backbone interact. energy: 2.221 local terms energy: -135.183289 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -568.939552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939552 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.972 local terms energy: -134.688034 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -568.455654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255654 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.371 local terms energy: -121.685481 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -536.421518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.421518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.021518 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.269 local terms energy: -123.542708 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -525.261526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.261526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.461526 (E_RNA) where: Base-Base interactions energy: -288.336 where: short stacking energy: -117.132 Base-Backbone interact. energy: 0.298 local terms energy: -127.423317 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -469.273396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873396 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -96.942 Base-Backbone interact. energy: -1.311 local terms energy: -104.313644 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -628.464476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.464476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264476 (E_RNA) where: Base-Base interactions energy: -366.825 where: short stacking energy: -138.371 Base-Backbone interact. energy: -1.245 local terms energy: -145.194332 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -627.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519538 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.271 local terms energy: -151.211912 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -617.136820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.136820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336820 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.688 local terms energy: -154.197024 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -600.514549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314549 (E_RNA) where: Base-Base interactions energy: -338.640 where: short stacking energy: -138.599 Base-Backbone interact. energy: 1.880 local terms energy: -148.553875 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: -115.200 (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: 83 Temperature: 1.100000 Total energy: -570.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.485942 (E_RNA) where: Base-Base interactions energy: -327.950 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.651 local terms energy: -131.884875 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -577.917319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717319 (E_RNA) where: Base-Base interactions energy: -335.320 where: short stacking energy: -125.965 Base-Backbone interact. energy: -1.081 local terms energy: -126.316558 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -568.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393967 (E_RNA) where: Base-Base interactions energy: -328.499 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.153 local terms energy: -133.742215 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -535.261639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.861639 (E_RNA) where: Base-Base interactions energy: -315.546 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.225 local terms energy: -115.539938 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -524.134528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.134528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134528 (E_RNA) where: Base-Base interactions energy: -287.964 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.274 local terms energy: -127.896139 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -502.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.705084 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -121.257 Base-Backbone interact. energy: 3.303 local terms energy: -108.999860 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -629.465879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.465879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065879 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.006 local terms energy: -152.482962 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -620.437487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.037487 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.145 local terms energy: -143.652831 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: -113.400 (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: 84 Temperature: 1.000000 Total energy: -609.020060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620060 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -140.259 Base-Backbone interact. energy: 0.093 local terms energy: -144.738555 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -608.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.012648 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.656 local terms energy: -141.119457 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -589.701066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901066 (E_RNA) where: Base-Base interactions energy: -341.244 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.204 local terms energy: -138.452993 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: -109.800 (S_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: 84 Temperature: 1.150000 Total energy: -577.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907500 (E_RNA) where: Base-Base interactions energy: -336.945 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.344 local terms energy: -124.828323 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -572.425398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.625398 (E_RNA) where: Base-Base interactions energy: -327.487 where: short stacking energy: -130.521 Base-Backbone interact. energy: 0.939 local terms energy: -136.077891 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -534.797358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.797358 (E_RNA) where: Base-Base interactions energy: -303.831 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.229 local terms energy: -131.736810 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -521.123836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.123836 (E_RNA) where: Base-Base interactions energy: -298.059 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.338 local terms energy: -114.726667 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -528.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273464 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -118.317 Base-Backbone interact. energy: -1.129 local terms energy: -118.372466 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -632.630202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.630202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.430202 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.858 local terms energy: -149.999853 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: -115.200 (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: 85 Temperature: 0.950000 Total energy: -625.021733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.021733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.821733 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -150.068 Base-Backbone interact. energy: 0.321 local terms energy: -149.733478 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -628.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145528 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.363 local terms energy: -145.289696 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -603.636059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.036059 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.517 local terms energy: -144.688751 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -567.822624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.022624 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -117.092 Base-Backbone interact. energy: -1.606 local terms energy: -138.663291 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: -109.800 (S_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: 85 Temperature: 1.150000 Total energy: -571.383098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183098 (E_RNA) where: Base-Base interactions energy: -336.648 where: short stacking energy: -135.677 Base-Backbone interact. energy: 0.477 local terms energy: -129.012301 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -570.289521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.089521 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.269 local terms energy: -118.465150 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -499.404851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.204851 (E_RNA) where: Base-Base interactions energy: -290.691 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.122 local terms energy: -102.391998 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -517.545990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.345990 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.621 local terms energy: -119.609708 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -522.312495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.512495 (E_RNA) where: Base-Base interactions energy: -291.320 where: short stacking energy: -122.212 Base-Backbone interact. energy: 2.357 local terms energy: -123.550144 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: -109.800 (S_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: -635.778168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.778168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.578168 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -163.257 Base-Backbone interact. energy: 0.942 local terms energy: -143.913738 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -620.684361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284361 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -147.001 Base-Backbone interact. energy: 0.420 local terms energy: -145.035517 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -624.720546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.520546 (E_RNA) where: Base-Base interactions energy: -361.122 where: short stacking energy: -142.049 Base-Backbone interact. energy: -1.016 local terms energy: -147.382403 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -609.238458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.238458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838458 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -147.771 Base-Backbone interact. energy: -1.204 local terms energy: -150.294518 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -579.195712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.195712 (E_RNA) where: Base-Base interactions energy: -329.327 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.215 local terms energy: -141.654348 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -580.352269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752269 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -134.995 Base-Backbone interact. energy: 1.873 local terms energy: -130.868816 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -550.008123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.808123 (E_RNA) where: Base-Base interactions energy: -310.886 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.571 local terms energy: -123.350935 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -505.510338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910338 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.600 local terms energy: -122.744950 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -533.629055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829055 (E_RNA) where: Base-Base interactions energy: -313.894 where: short stacking energy: -118.884 Base-Backbone interact. energy: 0.069 local terms energy: -110.003892 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -506.932061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.732061 (E_RNA) where: Base-Base interactions energy: -286.045 where: short stacking energy: -114.415 Base-Backbone interact. energy: 0.485 local terms energy: -115.171818 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -631.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091539 (E_RNA) where: Base-Base interactions energy: -364.221 where: short stacking energy: -152.624 Base-Backbone interact. energy: 0.400 local terms energy: -152.270834 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -618.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.087870 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.586 local terms energy: -149.379455 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -616.397616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.397616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197616 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.442 local terms energy: -150.992586 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -607.550944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350944 (E_RNA) where: Base-Base interactions energy: -353.627 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.191 local terms energy: -138.532228 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: -115.200 (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: 87 Temperature: 1.100000 Total energy: -569.277287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677287 (E_RNA) where: Base-Base interactions energy: -314.022 where: short stacking energy: -129.186 Base-Backbone interact. energy: -1.480 local terms energy: -142.175766 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -556.523076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723076 (E_RNA) where: Base-Base interactions energy: -318.758 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.649 local terms energy: -127.315328 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: -109.800 (S_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: 87 Temperature: 1.200000 Total energy: -583.819511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219511 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.147 local terms energy: -147.324039 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -552.522722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.722722 (E_RNA) where: Base-Base interactions energy: -312.840 where: short stacking energy: -123.332 Base-Backbone interact. energy: 0.324 local terms energy: -130.206127 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -505.355451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.555451 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -115.371 Base-Backbone interact. energy: -1.003 local terms energy: -115.923825 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -510.895930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.495930 (E_RNA) where: Base-Base interactions energy: -286.741 where: short stacking energy: -110.598 Base-Backbone interact. energy: 0.987 local terms energy: -120.742465 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -632.190721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.190721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990721 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.943 local terms energy: -156.923593 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -629.986088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.986088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.786088 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.572 local terms energy: -158.315339 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -614.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307165 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -133.154 Base-Backbone interact. energy: -2.880 local terms energy: -148.103833 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -622.075678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.075678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875678 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -151.245 Base-Backbone interact. energy: -1.031 local terms energy: -156.207528 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -581.163756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963756 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.689 local terms energy: -141.907303 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -557.597685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.797685 (E_RNA) where: Base-Base interactions energy: -314.384 where: short stacking energy: -123.805 Base-Backbone interact. energy: 4.203 local terms energy: -137.616920 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: -109.800 (S_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: 88 Temperature: 1.200000 Total energy: -581.144973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.344973 (E_RNA) where: Base-Base interactions energy: -341.429 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.485 local terms energy: -131.718205 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -548.033499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.433499 (E_RNA) where: Base-Base interactions energy: -306.367 where: short stacking energy: -125.420 Base-Backbone interact. energy: 4.647 local terms energy: -134.713435 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -515.115387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.115387 (E_RNA) where: Base-Base interactions energy: -281.512 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.229 local terms energy: -125.374453 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -491.600383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.800383 (E_RNA) where: Base-Base interactions energy: -291.029 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.976 local terms energy: -98.795243 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: -100.800 (S_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: 89 Temperature: 0.900000 Total energy: -634.577047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.577047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.377047 (E_RNA) where: Base-Base interactions energy: -363.800 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.319 local terms energy: -155.258962 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -626.766275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.766275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566275 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.962 local terms energy: -147.890410 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -611.263155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063155 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.320 local terms energy: -138.568992 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -627.004638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.004638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804638 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -154.959 Base-Backbone interact. energy: 0.455 local terms energy: -151.569050 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -583.168622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.768622 (E_RNA) where: Base-Base interactions energy: -339.811 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.389 local terms energy: -130.347282 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -579.200948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600948 (E_RNA) where: Base-Base interactions energy: -331.385 where: short stacking energy: -139.562 Base-Backbone interact. energy: 0.023 local terms energy: -136.238835 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -569.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.771326 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.608 local terms energy: -131.555457 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -558.139105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.939105 (E_RNA) where: Base-Base interactions energy: -324.301 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.887 local terms energy: -126.750708 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -520.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.302312 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.720 local terms energy: -119.298534 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -490.048240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.448240 (E_RNA) where: Base-Base interactions energy: -268.061 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.200 local terms energy: -119.187017 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -622.298144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.298144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098144 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.434 local terms energy: -152.983833 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: -115.200 (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: -625.761572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.761572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561572 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.054 local terms energy: -158.840089 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -642.987503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.987503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.787503 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.868 local terms energy: -152.053286 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -612.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.769566 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.749 local terms energy: -137.501525 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -596.283945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683945 (E_RNA) where: Base-Base interactions energy: -344.288 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.191 local terms energy: -140.204840 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -586.018341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.818341 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.267 local terms energy: -146.505404 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -554.071953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.471953 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -130.750 Base-Backbone interact. energy: 1.932 local terms energy: -127.617472 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -560.761607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961607 (E_RNA) where: Base-Base interactions energy: -329.121 where: short stacking energy: -120.108 Base-Backbone interact. energy: 1.815 local terms energy: -123.655178 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -515.773326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.973326 (E_RNA) where: Base-Base interactions energy: -292.230 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.719 local terms energy: -113.025121 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -491.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112204 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -102.502 Base-Backbone interact. energy: -1.465 local terms energy: -116.510246 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -627.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372028 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.594 local terms energy: -154.451990 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: -115.200 (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: 91 Temperature: 0.950000 Total energy: -637.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.040193 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.079 local terms energy: -152.390634 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -619.155139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755139 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.596 local terms energy: -154.550799 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -603.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.957569 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.080 local terms energy: -142.709366 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: -115.200 (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: 91 Temperature: 1.100000 Total energy: -592.949986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349986 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.828 local terms energy: -144.579617 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -577.942855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342855 (E_RNA) where: Base-Base interactions energy: -331.704 where: short stacking energy: -133.589 Base-Backbone interact. energy: -1.035 local terms energy: -133.603761 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: -111.600 (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: 91 Temperature: 1.200000 Total energy: -569.747550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947550 (E_RNA) where: Base-Base interactions energy: -329.261 where: short stacking energy: -131.148 Base-Backbone interact. energy: 3.170 local terms energy: -133.856533 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -564.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261933 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -125.461 Base-Backbone interact. energy: 1.625 local terms energy: -120.961338 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -530.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.828521 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -130.448 Base-Backbone interact. energy: 4.372 local terms energy: -119.515836 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -510.608072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.608072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608072 (E_RNA) where: Base-Base interactions energy: -290.703 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.144 local terms energy: -111.760978 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -636.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.945785 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -153.777 Base-Backbone interact. energy: 0.293 local terms energy: -152.027155 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -623.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.711658 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.110 local terms energy: -145.860883 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -621.934572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.934572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734572 (E_RNA) where: Base-Base interactions energy: -366.973 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.917 local terms energy: -138.845067 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -611.055250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.655250 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.502 local terms energy: -146.362403 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -570.846651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.246651 (E_RNA) where: Base-Base interactions energy: -330.189 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.448 local terms energy: -128.609943 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -571.071167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.871167 (E_RNA) where: Base-Base interactions energy: -332.405 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.653 local terms energy: -122.905634 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -569.245988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.845988 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -130.885 Base-Backbone interact. energy: 2.179 local terms energy: -125.097031 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -557.597429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.997429 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.991 local terms energy: -123.222037 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -518.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.958625 (E_RNA) where: Base-Base interactions energy: -292.221 where: short stacking energy: -113.730 Base-Backbone interact. energy: -1.136 local terms energy: -120.601952 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: -104.400 (S_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: 92 Temperature: 1.350000 Total energy: -498.963835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963835 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.873 local terms energy: -109.597901 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -633.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236737 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.748 local terms energy: -146.396972 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -625.428731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.428731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.228731 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.292 local terms energy: -153.208465 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -628.737601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.737601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137602 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.575 local terms energy: -154.201694 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -629.961383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.961383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.561383 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.654 local terms energy: -155.099767 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -571.314888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.114888 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.448 local terms energy: -140.999932 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -569.340452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740452 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -129.236 Base-Backbone interact. energy: 2.006 local terms energy: -141.817810 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -574.976004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576004 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.888 local terms energy: -124.186659 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -545.353892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.153892 (E_RNA) where: Base-Base interactions energy: -299.488 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.100 local terms energy: -130.566266 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -513.931896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.531896 (E_RNA) where: Base-Base interactions energy: -283.203 where: short stacking energy: -108.217 Base-Backbone interact. energy: 0.764 local terms energy: -127.092191 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: -104.400 (S_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: 93 Temperature: 1.350000 Total energy: -489.078956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.478956 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -111.028 Base-Backbone interact. energy: -0.682 local terms energy: -104.724223 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -653.214128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.214128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014128 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.908 local terms energy: -152.825596 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -611.200205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.000205 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -145.754 Base-Backbone interact. energy: -1.197 local terms energy: -149.005593 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -632.460865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.460865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260865 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.176 local terms energy: -149.874061 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -619.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374652 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.005 local terms energy: -151.557302 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -578.905162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.505162 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.180 local terms energy: -146.070302 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -580.264866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.864866 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -133.588 Base-Backbone interact. energy: 6.089 local terms energy: -137.197909 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -564.634552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.034552 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -134.742 Base-Backbone interact. energy: 2.872 local terms energy: -142.202056 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -553.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.090475 (E_RNA) where: Base-Base interactions energy: -313.698 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.928 local terms energy: -127.464972 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -514.991703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.391703 (E_RNA) where: Base-Base interactions energy: -296.273 where: short stacking energy: -107.989 Base-Backbone interact. energy: 0.759 local terms energy: -116.877457 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -507.956155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.356155 (E_RNA) where: Base-Base interactions energy: -282.982 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.293 local terms energy: -113.081044 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -638.524609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.524609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324609 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -147.886 Base-Backbone interact. energy: -2.246 local terms energy: -154.565814 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -631.405617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205617 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.396 local terms energy: -149.922662 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -603.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691244 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -145.773 Base-Backbone interact. energy: 0.339 local terms energy: -148.760962 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -614.821118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.821118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421118 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -143.251 Base-Backbone interact. energy: 0.895 local terms energy: -144.630274 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -582.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.545292 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.484 local terms energy: -136.169100 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -565.178611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.378611 (E_RNA) where: Base-Base interactions energy: -319.865 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.740 local terms energy: -134.773728 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: -109.800 (S_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: 95 Temperature: 1.200000 Total energy: -560.736327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.936327 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -121.903 Base-Backbone interact. energy: 2.300 local terms energy: -128.360109 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -535.981516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.181516 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.110 local terms energy: -125.598211 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -545.295782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.495782 (E_RNA) where: Base-Base interactions energy: -308.503 where: short stacking energy: -132.068 Base-Backbone interact. energy: 0.824 local terms energy: -127.816474 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -523.195877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.195877 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -114.724 Base-Backbone interact. energy: 1.146 local terms energy: -128.657080 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -638.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176583 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.848 local terms energy: -154.726932 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: -115.200 (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: 96 Temperature: 0.950000 Total energy: -636.785473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.785473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585473 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -154.336 Base-Backbone interact. energy: 1.058 local terms energy: -151.632275 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -620.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407298 (E_RNA) where: Base-Base interactions energy: -359.903 where: short stacking energy: -155.721 Base-Backbone interact. energy: -1.436 local terms energy: -144.068301 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -603.594689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394689 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.246 local terms energy: -139.620723 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -586.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575648 (E_RNA) where: Base-Base interactions energy: -333.750 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.691 local terms energy: -140.134378 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -576.680236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.680236 (E_RNA) where: Base-Base interactions energy: -340.374 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.341 local terms energy: -128.647567 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -525.600407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.800407 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.798 local terms energy: -129.291968 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -552.206290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.406290 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -134.625 Base-Backbone interact. energy: 0.511 local terms energy: -124.602242 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -519.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669854 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.547 local terms energy: -119.023812 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -540.424396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.824396 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.033 local terms energy: -122.284456 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -641.344338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.344338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744338 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.135 local terms energy: -160.213781 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -628.129134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.129134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729134 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.287 local terms energy: -147.680894 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: -113.400 (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: 97 Temperature: 1.000000 Total energy: -623.267918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.267918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867918 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.789 local terms energy: -157.578626 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -589.099378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699378 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.689 local terms energy: -140.162089 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -590.586629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.386629 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.079 local terms energy: -145.837581 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -571.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875345 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -138.279 Base-Backbone interact. energy: 0.074 local terms energy: -130.022008 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -517.065954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.065954 (E_RNA) where: Base-Base interactions energy: -290.953 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.119 local terms energy: -126.993190 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: -99.000 (S_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: 97 Temperature: 1.250000 Total energy: -556.200186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.600186 (E_RNA) where: Base-Base interactions energy: -311.798 where: short stacking energy: -127.436 Base-Backbone interact. energy: 0.391 local terms energy: -133.192507 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -502.494150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.694150 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -115.966 Base-Backbone interact. energy: 0.993 local terms energy: -118.381801 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -533.406882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.206882 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.430 local terms energy: -117.591848 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -638.155549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.955549 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -147.819 Base-Backbone interact. energy: 0.626 local terms energy: -160.599679 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -631.476859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.476859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076859 (E_RNA) where: Base-Base interactions energy: -364.353 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.416 local terms energy: -153.308157 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -617.730676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.730676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330676 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.815 local terms energy: -148.128534 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -601.655930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455930 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.445 local terms energy: -144.167769 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -593.622611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.622611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.222611 (E_RNA) where: Base-Base interactions energy: -337.731 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.143 local terms energy: -142.722745 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -579.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.431198 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -141.394 Base-Backbone interact. energy: -1.505 local terms energy: -132.954104 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -583.734058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.334058 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.052 local terms energy: -122.441730 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -537.621585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.821585 (E_RNA) where: Base-Base interactions energy: -296.652 where: short stacking energy: -123.831 Base-Backbone interact. energy: -0.134 local terms energy: -131.035754 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -546.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.982543 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -132.984 Base-Backbone interact. energy: 2.179 local terms energy: -125.554730 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -485.433291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.633291 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -103.112 Base-Backbone interact. energy: 1.131 local terms energy: -113.041632 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: -100.800 (S_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: 99 Temperature: 0.900000 Total energy: -643.732966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.732966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132966 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.767 local terms energy: -160.871485 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -628.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.884773 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -146.002 Base-Backbone interact. energy: -1.838 local terms energy: -156.952163 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -626.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685121 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.905 local terms energy: -145.522414 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -609.093566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.893566 (E_RNA) where: Base-Base interactions energy: -348.120 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.227 local terms energy: -145.546118 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -589.245107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.845107 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -140.844 Base-Backbone interact. energy: -0.712 local terms energy: -143.476905 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -574.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331319 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -135.927 Base-Backbone interact. energy: -1.228 local terms energy: -136.332779 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -570.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.992603 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -131.688 Base-Backbone interact. energy: 1.884 local terms energy: -126.252709 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -552.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.164347 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.634 local terms energy: -128.087330 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -514.739457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.739457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.739457 (E_RNA) where: Base-Base interactions energy: -292.775 where: short stacking energy: -121.663 Base-Backbone interact. energy: 0.687 local terms energy: -123.651356 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -520.658463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.658463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.258463 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -115.461 Base-Backbone interact. energy: 2.050 local terms energy: -116.216532 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -652.271221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.271221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.871221 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.593 local terms energy: -161.115943 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -633.085416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.085416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885416 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -149.949 Base-Backbone interact. energy: -1.764 local terms energy: -152.040844 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -628.281676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.281676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081676 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.176 local terms energy: -143.657505 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -622.194716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.194716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794716 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.158 local terms energy: -152.560965 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.581179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381179 (E_RNA) where: Base-Base interactions energy: -332.818 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.297 local terms energy: -129.860271 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: -115.200 (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: 100 Temperature: 1.150000 Total energy: -578.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.520792 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.376 local terms energy: -135.961281 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -563.411673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.611673 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -118.266 Base-Backbone interact. energy: 0.215 local terms energy: -137.625773 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -557.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.327612 (E_RNA) where: Base-Base interactions energy: -316.865 where: short stacking energy: -132.574 Base-Backbone interact. energy: -1.359 local terms energy: -129.103913 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -535.532869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.532869 (E_RNA) where: Base-Base interactions energy: -306.801 where: short stacking energy: -126.302 Base-Backbone interact. energy: 5.286 local terms energy: -126.017869 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -527.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.603377 (E_RNA) where: Base-Base interactions energy: -290.075 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.497 local terms energy: -134.031987 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -641.081148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.081148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.881148 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -156.478 Base-Backbone interact. energy: -1.043 local terms energy: -152.518767 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -115.200 (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: 101 Temperature: 0.950000 Total energy: -624.497192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.497192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.297192 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.292 local terms energy: -161.114130 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -630.584958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.584958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384958 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.216 local terms energy: -154.070266 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -633.981094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.981094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781094 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.299 local terms energy: -146.675148 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: -115.200 (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: 101 Temperature: 1.100000 Total energy: -574.873014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273014 (E_RNA) where: Base-Base interactions energy: -322.122 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.423 local terms energy: -140.728469 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.598036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.798036 (E_RNA) where: Base-Base interactions energy: -326.173 where: short stacking energy: -143.735 Base-Backbone interact. energy: 1.740 local terms energy: -138.365472 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: -109.800 (S_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: 101 Temperature: 1.200000 Total energy: -563.259250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859250 (E_RNA) where: Base-Base interactions energy: -327.287 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.586 local terms energy: -121.986720 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -538.342335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.542335 (E_RNA) where: Base-Base interactions energy: -298.542 where: short stacking energy: -124.381 Base-Backbone interact. energy: 2.395 local terms energy: -132.395843 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -530.582154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.182154 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -116.131 Base-Backbone interact. energy: 1.656 local terms energy: -124.364086 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -504.841631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.841631 (E_RNA) where: Base-Base interactions energy: -280.537 where: short stacking energy: -115.273 Base-Backbone interact. energy: 0.287 local terms energy: -116.591957 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -640.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181390 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.920 local terms energy: -157.849649 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -617.821801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621801 (E_RNA) where: Base-Base interactions energy: -355.176 where: short stacking energy: -142.903 Base-Backbone interact. energy: 1.152 local terms energy: -148.597478 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -637.096506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896506 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -165.849 Base-Backbone interact. energy: -1.032 local terms energy: -160.544156 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -622.832673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.832673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432673 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.084 local terms energy: -144.827822 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.707799 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.242 local terms energy: -146.311578 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -574.613531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213531 (E_RNA) where: Base-Base interactions energy: -332.463 where: short stacking energy: -135.523 Base-Backbone interact. energy: -2.625 local terms energy: -126.125017 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -570.784719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.584719 (E_RNA) where: Base-Base interactions energy: -314.922 where: short stacking energy: -127.285 Base-Backbone interact. energy: 0.629 local terms energy: -141.291842 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -536.042237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.442237 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.968 local terms energy: -130.588561 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -512.865213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.465213 (E_RNA) where: Base-Base interactions energy: -281.368 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.943 local terms energy: -117.154228 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: -113.400 (S_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: 102 Temperature: 1.350000 Total energy: -527.973721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.373721 (E_RNA) where: Base-Base interactions energy: -294.157 where: short stacking energy: -110.958 Base-Backbone interact. energy: -1.304 local terms energy: -120.912927 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -646.088133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.088133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.888133 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -151.712 Base-Backbone interact. energy: -1.179 local terms energy: -168.228481 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -632.723929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.723929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523929 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.698 local terms energy: -155.040349 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -622.494739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.494739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094739 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.872 local terms energy: -143.992104 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -572.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.323210 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.460 local terms energy: -134.591399 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -614.712687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.712687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512687 (E_RNA) where: Base-Base interactions energy: -344.985 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.282 local terms energy: -154.244881 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -562.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.867532 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.589 local terms energy: -121.722271 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -555.462817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.262817 (E_RNA) where: Base-Base interactions energy: -305.133 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.243 local terms energy: -134.886634 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -540.530771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.730771 (E_RNA) where: Base-Base interactions energy: -311.233 where: short stacking energy: -122.233 Base-Backbone interact. energy: -1.500 local terms energy: -118.243509 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -523.328199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.928199 (E_RNA) where: Base-Base interactions energy: -293.968 where: short stacking energy: -111.895 Base-Backbone interact. energy: 0.481 local terms energy: -125.440916 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: -104.400 (S_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: 103 Temperature: 1.350000 Total energy: -547.854541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.054541 (E_RNA) where: Base-Base interactions energy: -305.225 where: short stacking energy: -129.390 Base-Backbone interact. energy: 0.202 local terms energy: -133.031782 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -643.645160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.645160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.245160 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.706 local terms energy: -156.653627 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -637.004107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.004107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804107 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.830 local terms energy: -157.360880 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -601.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367940 (E_RNA) where: Base-Base interactions energy: -344.456 where: short stacking energy: -133.256 Base-Backbone interact. energy: -1.148 local terms energy: -144.763946 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: -111.600 (S_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: 104 Temperature: 1.050000 Total energy: -606.949797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749797 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -138.336 Base-Backbone interact. energy: 0.006 local terms energy: -145.944681 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -607.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138191 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.481 local terms energy: -150.881555 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.078381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.078381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.678381 (E_RNA) where: Base-Base interactions energy: -317.163 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.131 local terms energy: -140.384543 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.173711 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -120.084 Base-Backbone interact. energy: 1.309 local terms energy: -134.889005 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -561.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824633 (E_RNA) where: Base-Base interactions energy: -312.664 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.445 local terms energy: -132.715698 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -555.091275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.691275 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.270 local terms energy: -118.081389 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: -113.400 (S_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: 104 Temperature: 1.350000 Total energy: -491.393632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.193632 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -113.637 Base-Backbone interact. energy: 1.317 local terms energy: -117.770705 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -642.981203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.981203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781203 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.304 local terms energy: -160.343685 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -639.130660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.130660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530660 (E_RNA) where: Base-Base interactions energy: -363.845 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.944 local terms energy: -163.579199 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -603.677798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.477798 (E_RNA) where: Base-Base interactions energy: -342.762 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.388 local terms energy: -145.327618 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -622.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491722 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -151.474 Base-Backbone interact. energy: -1.051 local terms energy: -155.102004 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -616.014165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.014165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614165 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.667 local terms energy: -141.185275 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -591.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714915 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -138.041 Base-Backbone interact. energy: -1.007 local terms energy: -135.969717 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -109.800 (S_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: 105 Temperature: 1.200000 Total energy: -518.244558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844558 (E_RNA) where: Base-Base interactions energy: -286.382 where: short stacking energy: -119.573 Base-Backbone interact. energy: 0.602 local terms energy: -128.064522 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -550.517251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.317251 (E_RNA) where: Base-Base interactions energy: -319.090 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.090 local terms energy: -125.136808 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -557.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.460731 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.073 local terms energy: -119.350072 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -499.782670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.782670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382670 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -115.266 Base-Backbone interact. energy: 0.834 local terms energy: -120.417042 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -645.416718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.416718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216718 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.918 local terms energy: -161.803003 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -647.558737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.558737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358737 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.527 local terms energy: -158.975462 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -629.027146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.027146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827146 (E_RNA) where: Base-Base interactions energy: -362.710 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.165 local terms energy: -150.952864 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.983835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.783835 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -127.804 Base-Backbone interact. energy: -1.418 local terms energy: -135.928277 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -600.395797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795797 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.190 local terms energy: -139.719379 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -562.483774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483774 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.441 local terms energy: -132.379846 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -571.800059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.200059 (E_RNA) where: Base-Base interactions energy: -317.265 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.361 local terms energy: -142.573849 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: -111.600 (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: 106 Temperature: 1.250000 Total energy: -523.084616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.284616 (E_RNA) where: Base-Base interactions energy: -292.597 where: short stacking energy: -127.243 Base-Backbone interact. energy: -1.037 local terms energy: -119.651319 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -525.442328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.242328 (E_RNA) where: Base-Base interactions energy: -301.702 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.263 local terms energy: -118.082560 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -539.575859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.975859 (E_RNA) where: Base-Base interactions energy: -306.643 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.710 local terms energy: -120.623025 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -651.444663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.444663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244663 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.456 local terms energy: -174.139074 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -625.255867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.255867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055867 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.716 local terms energy: -149.134029 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -629.087028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.087028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.887028 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -150.282 Base-Backbone interact. energy: -1.228 local terms energy: -148.629006 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -619.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464843 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -146.031 Base-Backbone interact. energy: -1.344 local terms energy: -142.278084 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -591.046865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646865 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.235 local terms energy: -146.985995 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -581.912597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712597 (E_RNA) where: Base-Base interactions energy: -327.013 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.331 local terms energy: -139.368543 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -552.096728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.096728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.896728 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.993 local terms energy: -122.056736 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -546.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.084708 (E_RNA) where: Base-Base interactions energy: -303.411 where: short stacking energy: -129.211 Base-Backbone interact. energy: 0.128 local terms energy: -129.801131 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -505.322498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.322498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522498 (E_RNA) where: Base-Base interactions energy: -272.915 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.113 local terms energy: -131.495057 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -541.005299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.605299 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.607 local terms energy: -135.304851 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -640.230185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.230185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.030185 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -138.909 Base-Backbone interact. energy: -3.901 local terms energy: -165.179647 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -635.705928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.705928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.505928 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.862 local terms energy: -155.751918 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -618.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973322 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.351 local terms energy: -147.120740 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -619.722478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.722478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322478 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -154.035 Base-Backbone interact. energy: 1.071 local terms energy: -143.481400 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -595.553542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.153542 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.203 local terms energy: -136.051707 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -579.089940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.689940 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.276 local terms energy: -139.360752 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -573.724653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.124653 (E_RNA) where: Base-Base interactions energy: -321.078 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.832 local terms energy: -143.010822 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -549.040254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.440254 (E_RNA) where: Base-Base interactions energy: -327.160 where: short stacking energy: -130.207 Base-Backbone interact. energy: 0.737 local terms energy: -111.017245 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -579.333858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933858 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.040 local terms energy: -121.492064 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -113.400 (S_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: -488.124982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724982 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.549 local terms energy: -114.026539 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -635.393641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193641 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.538 local terms energy: -155.321165 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -115.200 (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: 109 Temperature: 0.950000 Total energy: -622.251841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.251841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051841 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.253 local terms energy: -142.229124 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -622.539739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.539739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.339739 (E_RNA) where: Base-Base interactions energy: -351.243 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.822 local terms energy: -155.274878 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.608578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.208578 (E_RNA) where: Base-Base interactions energy: -348.027 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.553 local terms energy: -126.628334 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -602.174765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774765 (E_RNA) where: Base-Base interactions energy: -343.445 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.824 local terms energy: -144.505928 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -589.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.665306 (E_RNA) where: Base-Base interactions energy: -326.325 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.525 local terms energy: -148.816238 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -556.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928566 (E_RNA) where: Base-Base interactions energy: -316.380 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.220 local terms energy: -136.423617 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -598.103512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.703512 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.278 local terms energy: -135.765206 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -537.359510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.759510 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -113.115 Base-Backbone interact. energy: 2.539 local terms energy: -113.086483 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -486.698973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.898973 (E_RNA) where: Base-Base interactions energy: -264.777 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.877 local terms energy: -120.245410 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: -100.800 (S_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: 110 Temperature: 0.900000 Total energy: -642.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433923 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.205 local terms energy: -148.244810 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -636.846522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.846522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446522 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.780 local terms energy: -163.407497 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -614.081884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.081884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.681884 (E_RNA) where: Base-Base interactions energy: -344.613 where: short stacking energy: -146.907 Base-Backbone interact. energy: -1.223 local terms energy: -154.846367 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.926807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526807 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.144 local terms energy: -140.496963 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -606.496930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296930 (E_RNA) where: Base-Base interactions energy: -340.655 where: short stacking energy: -144.254 Base-Backbone interact. energy: -1.694 local terms energy: -148.947696 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -595.378199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778199 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -146.554 Base-Backbone interact. energy: -1.184 local terms energy: -144.019101 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -583.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.416772 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -132.804 Base-Backbone interact. energy: -1.177 local terms energy: -140.803627 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -571.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.778560 (E_RNA) where: Base-Base interactions energy: -328.409 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.113 local terms energy: -128.256988 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -502.042980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.042980 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.516 local terms energy: -131.278796 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -545.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.817833 (E_RNA) where: Base-Base interactions energy: -310.408 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.389 local terms energy: -127.020620 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -640.259064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.259064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059064 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -143.089 Base-Backbone interact. energy: -1.729 local terms energy: -153.843616 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -643.368616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.368616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168616 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.308 local terms energy: -157.509586 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -632.758669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.758669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.558669 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.341 local terms energy: -152.266153 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -608.644955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244955 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.425 local terms energy: -144.782731 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -584.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497093 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -128.775 Base-Backbone interact. energy: 0.847 local terms energy: -130.395887 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -606.302596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.102596 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.007 local terms energy: -140.348730 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -595.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987850 (E_RNA) where: Base-Base interactions energy: -344.916 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.092 local terms energy: -140.980154 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -562.583947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.183947 (E_RNA) where: Base-Base interactions energy: -319.929 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.644 local terms energy: -129.377663 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -503.949813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749813 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.504 local terms energy: -108.684577 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -534.119313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.719313 (E_RNA) where: Base-Base interactions energy: -309.540 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.407 local terms energy: -110.772057 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -650.180546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.180546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980546 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.340 local terms energy: -166.107193 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: -115.200 (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: 112 Temperature: 0.950000 Total energy: -629.314659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.314659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114659 (E_RNA) where: Base-Base interactions energy: -364.275 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.200 local terms energy: -149.639392 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -624.844668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.844668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444668 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.286 local terms energy: -154.917988 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -630.759256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.759256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.559256 (E_RNA) where: Base-Base interactions energy: -358.926 where: short stacking energy: -151.598 Base-Backbone interact. energy: -1.632 local terms energy: -155.001756 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -115.200 (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: 112 Temperature: 1.100000 Total energy: -630.526559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126559 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.678 local terms energy: -152.805126 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -566.463967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.263967 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.217 local terms energy: -134.029704 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -588.070627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.670627 (E_RNA) where: Base-Base interactions energy: -340.851 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.871 local terms energy: -132.949240 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -562.782480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382480 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.131 local terms energy: -136.465586 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -544.574914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.174914 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -119.736 Base-Backbone interact. energy: -1.663 local terms energy: -112.576408 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: -113.400 (S_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: -487.587853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.587853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.187853 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.513 local terms energy: -117.060744 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -637.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073574 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.153 local terms energy: -161.752255 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -630.038510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.038510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838510 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.655 local terms energy: -149.492437 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -615.320154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.120154 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -145.208 Base-Backbone interact. energy: -1.339 local terms energy: -138.171906 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -615.453348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.253348 (E_RNA) where: Base-Base interactions energy: -358.933 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.281 local terms energy: -141.039858 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -631.867968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667968 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -154.850 Base-Backbone interact. energy: -1.994 local terms energy: -139.873589 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -115.200 (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: 113 Temperature: 1.150000 Total energy: -577.328461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128461 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -132.201 Base-Backbone interact. energy: -1.424 local terms energy: -132.556434 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -583.190784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.990784 (E_RNA) where: Base-Base interactions energy: -337.933 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.634 local terms energy: -130.699265 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -567.983098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.383098 (E_RNA) where: Base-Base interactions energy: -315.774 where: short stacking energy: -122.598 Base-Backbone interact. energy: -1.135 local terms energy: -139.474469 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -544.510199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.510199 (E_RNA) where: Base-Base interactions energy: -313.438 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.615 local terms energy: -122.457273 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -479.626032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.426032 (E_RNA) where: Base-Base interactions energy: -273.342 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.742 local terms energy: -99.342713 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -637.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.499972 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.632 local terms energy: -156.338410 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -624.153469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.153469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753469 (E_RNA) where: Base-Base interactions energy: -347.804 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.087 local terms energy: -162.862486 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -626.309353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.909353 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.033 local terms energy: -144.123860 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -616.492101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.492101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092101 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.542 local terms energy: -143.674476 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -602.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145728 (E_RNA) where: Base-Base interactions energy: -342.814 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.177 local terms energy: -144.155383 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -584.188610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988610 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.279 local terms energy: -135.251139 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -594.314996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.514996 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.246 local terms energy: -139.680675 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -576.347718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947718 (E_RNA) where: Base-Base interactions energy: -327.208 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.096 local terms energy: -136.435176 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -498.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.670242 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.985 local terms energy: -115.215313 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: -104.400 (S_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: 114 Temperature: 1.350000 Total energy: -538.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.543779 (E_RNA) where: Base-Base interactions energy: -306.128 where: short stacking energy: -110.983 Base-Backbone interact. energy: -1.181 local terms energy: -125.235134 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -652.688541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.688541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488541 (E_RNA) where: Base-Base interactions energy: -376.482 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.002 local terms energy: -161.137150 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -648.196061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.196061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996061 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.422138 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: -115.200 (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: 115 Temperature: 1.000000 Total energy: -625.597391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.597391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.397391 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -147.841 Base-Backbone interact. energy: 0.161 local terms energy: -139.452642 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -616.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970547 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.587 local terms energy: -144.892941 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -597.615122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.215122 (E_RNA) where: Base-Base interactions energy: -346.827 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.504 local terms energy: -136.884132 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -577.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.595467 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.537 local terms energy: -143.261645 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -597.857195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.657195 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.683 local terms energy: -136.246023 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -571.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679680 (E_RNA) where: Base-Base interactions energy: -332.891 where: short stacking energy: -134.460 Base-Backbone interact. energy: 1.661 local terms energy: -128.548239 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.653948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.453948 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.368 local terms energy: -122.992255 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -531.211019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.411019 (E_RNA) where: Base-Base interactions energy: -306.316 where: short stacking energy: -111.966 Base-Backbone interact. energy: 2.067 local terms energy: -117.162449 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: -109.800 (S_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: 116 Temperature: 0.900000 Total energy: -658.421102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.421102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021102 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.427 local terms energy: -162.626235 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -648.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864385 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.612 local terms energy: -164.433876 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: -115.200 (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: 116 Temperature: 1.000000 Total energy: -637.893750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693750 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.217 local terms energy: -157.969199 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -613.918725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718725 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.194 local terms energy: -141.610158 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -610.463397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263397 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.183 local terms energy: -132.497672 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -115.200 (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: 116 Temperature: 1.150000 Total energy: -600.345576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.145576 (E_RNA) where: Base-Base interactions energy: -351.664 where: short stacking energy: -144.801 Base-Backbone interact. energy: 2.235 local terms energy: -135.717294 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -567.997737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.397737 (E_RNA) where: Base-Base interactions energy: -312.737 where: short stacking energy: -126.464 Base-Backbone interact. energy: -1.057 local terms energy: -142.603957 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -590.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746051 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.171 local terms energy: -134.821719 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -511.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.505824 (E_RNA) where: Base-Base interactions energy: -296.327 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.053 local terms energy: -112.125822 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -494.306040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506040 (E_RNA) where: Base-Base interactions energy: -283.449 where: short stacking energy: -109.584 Base-Backbone interact. energy: -1.224 local terms energy: -108.832837 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: -100.800 (S_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: 117 Temperature: 0.900000 Total energy: -652.344316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.344316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144316 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.019 local terms energy: -162.328207 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -641.988213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.988213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788213 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.254 local terms energy: -160.355643 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -629.759415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.759415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359415 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.614 local terms energy: -149.110062 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -610.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.946648 (E_RNA) where: Base-Base interactions energy: -340.397 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.258 local terms energy: -156.291440 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -622.420663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.420663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220663 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.131 local terms energy: -144.536357 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -595.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.161817 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.832 local terms energy: -120.579806 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -580.583141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.183141 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.028 local terms energy: -132.771255 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -589.078350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.078350 (E_RNA) where: Base-Base interactions energy: -339.377 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.472 local terms energy: -141.229942 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -523.671200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.471200 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.165 local terms energy: -118.070690 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -503.319034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.319034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.919034 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -113.689 Base-Backbone interact. energy: 0.794 local terms energy: -110.520079 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -656.605093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.605093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.405093 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -160.145 Base-Backbone interact. energy: 0.255 local terms energy: -164.396308 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -635.123634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.123634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923634 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.272 local terms energy: -149.864351 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -631.844663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.844663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.644663 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.429 local terms energy: -162.221757 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -608.794450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.794450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394450 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.288 local terms energy: -148.833719 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -609.593153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.593153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393153 (E_RNA) where: Base-Base interactions energy: -361.047 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.122 local terms energy: -133.224196 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -595.502301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.102301 (E_RNA) where: Base-Base interactions energy: -357.782 where: short stacking energy: -147.325 Base-Backbone interact. energy: -1.474 local terms energy: -122.846848 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -580.552304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.152304 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -137.332 Base-Backbone interact. energy: 1.248 local terms energy: -131.013990 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -573.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.377620 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.378 local terms energy: -124.656380 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -522.343122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.943122 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.067 local terms energy: -124.752057 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: -104.400 (S_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: -541.592458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.192458 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.573 local terms energy: -125.385948 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -654.572960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.572960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172960 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.001 local terms energy: -159.160729 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -629.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.275096 (E_RNA) where: Base-Base interactions energy: -360.185 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.204 local terms energy: -153.885950 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -621.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339088 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -142.490 Base-Backbone interact. energy: -1.179 local terms energy: -147.532544 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -625.094790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694790 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.374 local terms energy: -150.729178 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -597.494263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.094263 (E_RNA) where: Base-Base interactions energy: -340.634 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.142 local terms energy: -143.319101 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -590.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569262 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.213 local terms energy: -134.066029 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -586.515537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.915537 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.129 local terms energy: -139.439809 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -539.475506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.275506 (E_RNA) where: Base-Base interactions energy: -308.680 where: short stacking energy: -120.481 Base-Backbone interact. energy: 0.034 local terms energy: -124.629358 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -571.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471032 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.152 local terms energy: -136.012990 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: -113.400 (S_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: -522.290099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.290099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.890099 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -111.225 Base-Backbone interact. energy: -1.109 local terms energy: -122.231583 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -651.515215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.515215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115215 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -155.013 Base-Backbone interact. energy: -1.240 local terms energy: -168.650295 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -635.322278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.322278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.922278 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.894 local terms energy: -159.843477 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -622.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.772271 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.053 local terms energy: -153.845727 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: -111.600 (S_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: 120 Temperature: 1.050000 Total energy: -620.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490372 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.180 local terms energy: -160.209030 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -607.918602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318602 (E_RNA) where: Base-Base interactions energy: -349.381 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.026 local terms energy: -146.911905 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -583.384632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784632 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -135.207 Base-Backbone interact. energy: 1.684 local terms energy: -137.481106 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -587.142587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942587 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.981 local terms energy: -133.341488 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -540.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.477818 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.081 local terms energy: -119.631242 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -565.436101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.236101 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -126.003 Base-Backbone interact. energy: -1.106 local terms energy: -135.860082 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -512.282730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.082730 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -108.600 Base-Backbone interact. energy: 2.248 local terms energy: -99.331801 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -665.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650866 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.001 local terms energy: -167.281844 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -633.253399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.253399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053399 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.018 local terms energy: -144.245818 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -622.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839204 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.031 local terms energy: -145.707698 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: -111.600 (S_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: -622.835514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.835514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.235514 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.084 local terms energy: -151.243540 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -612.841846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.641846 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.212 local terms energy: -149.282397 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -587.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048769 (E_RNA) where: Base-Base interactions energy: -338.454 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.924 local terms energy: -136.670048 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -591.110727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710727 (E_RNA) where: Base-Base interactions energy: -330.147 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.439 local terms energy: -147.124603 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -559.345821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345821 (E_RNA) where: Base-Base interactions energy: -324.741 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.190 local terms energy: -126.415634 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -523.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.547684 (E_RNA) where: Base-Base interactions energy: -294.818 where: short stacking energy: -115.155 Base-Backbone interact. energy: -1.054 local terms energy: -121.675950 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -518.998224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.998224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.598224 (E_RNA) where: Base-Base interactions energy: -288.538 where: short stacking energy: -117.854 Base-Backbone interact. energy: -1.446 local terms energy: -124.615098 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -648.626547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.626547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226547 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.733 local terms energy: -160.663660 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -631.712885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.312885 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.184 local terms energy: -155.536781 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -618.881039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.881039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481039 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.465 local terms energy: -150.310120 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -608.866581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666581 (E_RNA) where: Base-Base interactions energy: -342.935 where: short stacking energy: -145.317 Base-Backbone interact. energy: -1.030 local terms energy: -149.701257 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -593.571962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.371962 (E_RNA) where: Base-Base interactions energy: -343.135 where: short stacking energy: -137.275 Base-Backbone interact. energy: -1.517 local terms energy: -134.516077 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -588.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.229875 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.588 local terms energy: -140.749362 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -579.598834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198834 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.322 local terms energy: -136.699014 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -558.654063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.254063 (E_RNA) where: Base-Base interactions energy: -317.959 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.319 local terms energy: -126.975570 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -529.216180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216180 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.614 local terms energy: -120.534269 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -514.762318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.762318 (E_RNA) where: Base-Base interactions energy: -291.950 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.949 local terms energy: -112.863198 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -655.239582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.239582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839582 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.604 local terms energy: -165.770433 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -634.716843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.716843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516843 (E_RNA) where: Base-Base interactions energy: -366.016 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.159 local terms energy: -153.342196 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -618.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053819 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.347 local terms energy: -158.309822 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -599.216745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.016745 (E_RNA) where: Base-Base interactions energy: -341.738 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.491 local terms energy: -141.787792 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -591.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678103 (E_RNA) where: Base-Base interactions energy: -336.165 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.992 local terms energy: -139.521131 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: -115.200 (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: 123 Temperature: 1.150000 Total energy: -592.852164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.452164 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.380 local terms energy: -129.857918 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: -113.400 (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: 123 Temperature: 1.200000 Total energy: -584.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.836976 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -134.098 Base-Backbone interact. energy: 1.159 local terms energy: -136.830801 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -526.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.222876 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -106.964 Base-Backbone interact. energy: 0.177 local terms energy: -122.060872 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -583.249158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849158 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.257 local terms energy: -142.329807 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: -113.400 (S_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: 123 Temperature: 1.350000 Total energy: -525.223846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.023846 (E_RNA) where: Base-Base interactions energy: -306.741 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.763 local terms energy: -111.520722 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -654.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758930 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.281 local terms energy: -165.207299 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -649.186114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986114 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.571 local terms energy: -167.734643 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -636.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.873875 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.918 local terms energy: -155.327285 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -615.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.047083 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.650 local terms energy: -140.915892 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -593.993602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393602 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.237 local terms energy: -146.233364 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -576.574480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.774480 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.746 local terms energy: -127.840054 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -606.799731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399731 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.133 local terms energy: -141.708868 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -530.797768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397768 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.572 local terms energy: -114.302958 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -570.834093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834093 (E_RNA) where: Base-Base interactions energy: -340.770 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.380 local terms energy: -121.683590 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -512.325284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.325284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125284 (E_RNA) where: Base-Base interactions energy: -291.482 where: short stacking energy: -117.955 Base-Backbone interact. energy: 0.641 local terms energy: -115.284007 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -648.373537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173537 (E_RNA) where: Base-Base interactions energy: -371.196 where: short stacking energy: -161.462 Base-Backbone interact. energy: -1.133 local terms energy: -160.843957 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -115.200 (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: 125 Temperature: 0.950000 Total energy: -644.754598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.554598 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.708 local terms energy: -159.449132 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -622.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273390 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.616 local terms energy: -149.264115 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -609.261430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061430 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.730 local terms energy: -146.476172 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -595.751448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351448 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.349 local terms energy: -142.833353 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -594.551800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351800 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.284 local terms energy: -144.035429 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -560.747380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.147380 (E_RNA) where: Base-Base interactions energy: -321.937 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.263 local terms energy: -131.592819 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -567.655800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255800 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -131.751 Base-Backbone interact. energy: -1.187 local terms energy: -131.791538 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -531.702258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.702258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.502258 (E_RNA) where: Base-Base interactions energy: -298.253 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.863 local terms energy: -126.385522 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -526.465907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.465907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.665907 (E_RNA) where: Base-Base interactions energy: -300.199 where: short stacking energy: -120.310 Base-Backbone interact. energy: -1.180 local terms energy: -115.286711 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -651.990905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.990905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790905 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.223 local terms energy: -158.599769 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -643.677354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.677354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077354 (E_RNA) where: Base-Base interactions energy: -366.402 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.280 local terms energy: -165.395265 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -111.600 (S_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: -616.496830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.296830 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -140.999 Base-Backbone interact. energy: -1.181 local terms energy: -147.271832 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -614.466201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266201 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -139.994 Base-Backbone interact. energy: -1.033 local terms energy: -141.752479 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -588.938660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.738660 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.206 local terms energy: -129.112228 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -585.654397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254397 (E_RNA) where: Base-Base interactions energy: -334.003 where: short stacking energy: -136.137 Base-Backbone interact. energy: -1.816 local terms energy: -142.593847 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -573.646484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.446484 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.020 local terms energy: -137.195449 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -556.963495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363495 (E_RNA) where: Base-Base interactions energy: -319.853 where: short stacking energy: -123.870 Base-Backbone interact. energy: -3.025 local terms energy: -122.485975 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -520.097290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.097290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.697290 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -126.319 Base-Backbone interact. energy: 0.118 local terms energy: -118.354021 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -514.973311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.573311 (E_RNA) where: Base-Base interactions energy: -297.724 where: short stacking energy: -115.211 Base-Backbone interact. energy: -1.213 local terms energy: -111.636363 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -650.251767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.251767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851767 (E_RNA) where: Base-Base interactions energy: -377.731 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.722 local terms energy: -158.398972 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -629.289550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.289550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.089550 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -138.409 Base-Backbone interact. energy: -1.075 local terms energy: -157.730740 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -115.200 (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: 127 Temperature: 1.000000 Total energy: -619.522889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.522889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322889 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.001 local terms energy: -153.934935 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -621.243819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.243819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043819 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -149.019 Base-Backbone interact. energy: 0.021 local terms energy: -162.198767 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -592.918847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.718847 (E_RNA) where: Base-Base interactions energy: -350.919 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.359 local terms energy: -126.441028 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -586.291723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.291723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.091723 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -139.080 Base-Backbone interact. energy: 0.021 local terms energy: -133.164950 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -580.782355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582355 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.303 local terms energy: -125.413461 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -564.630783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230783 (E_RNA) where: Base-Base interactions energy: -317.505 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.234 local terms energy: -134.031761 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -533.351010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.351010 (E_RNA) where: Base-Base interactions energy: -312.693 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.168 local terms energy: -112.490762 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -521.011399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211399 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -115.403 Base-Backbone interact. energy: 0.604 local terms energy: -127.278412 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -647.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878885 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.134 local terms energy: -161.450791 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -635.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.468110 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.827 local terms energy: -164.073822 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -636.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769336 (E_RNA) where: Base-Base interactions energy: -360.680 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.415 local terms energy: -163.675022 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -111.600 (S_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: 128 Temperature: 1.050000 Total energy: -609.648905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448905 (E_RNA) where: Base-Base interactions energy: -344.253 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.214 local terms energy: -150.077532 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -616.249040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.249040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049040 (E_RNA) where: Base-Base interactions energy: -358.855 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.258 local terms energy: -141.936378 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -608.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701895 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.236 local terms energy: -139.846438 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -574.038511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.438511 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.670 local terms energy: -129.454877 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -571.314578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914578 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -127.723 Base-Backbone interact. energy: 0.094 local terms energy: -130.365400 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -544.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.147480 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -121.855 Base-Backbone interact. energy: -1.860 local terms energy: -124.075364 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -511.811609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811609 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -106.098 Base-Backbone interact. energy: -1.425 local terms energy: -119.322543 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -647.821083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.821083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621083 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -155.916 Base-Backbone interact. energy: -1.050 local terms energy: -152.041153 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -639.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840712 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.283 local terms energy: -162.012286 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -640.563530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.563530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163530 (E_RNA) where: Base-Base interactions energy: -366.435 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.833 local terms energy: -159.895948 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -619.508000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.508000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908000 (E_RNA) where: Base-Base interactions energy: -346.610 where: short stacking energy: -141.604 Base-Backbone interact. energy: -1.750 local terms energy: -159.548051 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: -111.600 (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: 129 Temperature: 1.100000 Total energy: -599.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994687 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.203 local terms energy: -141.274321 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -603.305301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905301 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.711 local terms energy: -138.888675 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -607.889190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.889190 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.242 local terms energy: -144.584570 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -551.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082156 (E_RNA) where: Base-Base interactions energy: -309.421 where: short stacking energy: -124.003 Base-Backbone interact. energy: -2.254 local terms energy: -133.408044 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -580.725589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.125589 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.707 local terms energy: -133.685871 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -516.129267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.329267 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.737 local terms energy: -106.085197 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -649.034935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634935 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.008 local terms energy: -152.497089 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -654.965734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.965734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165734 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.955 local terms energy: -157.268645 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -618.031275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.031275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831275 (E_RNA) where: Base-Base interactions energy: -351.136 where: short stacking energy: -143.847 Base-Backbone interact. energy: 0.053 local terms energy: -151.748198 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -617.257461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.257461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.057461 (E_RNA) where: Base-Base interactions energy: -343.564 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.417 local terms energy: -158.076734 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: -115.200 (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: 130 Temperature: 1.100000 Total energy: -603.894957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694957 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.978 local terms energy: -143.297087 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -578.259584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859584 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -127.131 Base-Backbone interact. energy: 0.053 local terms energy: -141.769504 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -598.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.991924 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -140.132 Base-Backbone interact. energy: 1.780 local terms energy: -137.019806 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -525.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.480539 (E_RNA) where: Base-Base interactions energy: -291.382 where: short stacking energy: -117.516 Base-Backbone interact. energy: -1.089 local terms energy: -127.009260 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -569.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.865874 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.553 local terms energy: -136.654820 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -482.644930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.644930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244930 (E_RNA) where: Base-Base interactions energy: -276.894 where: short stacking energy: -99.842 Base-Backbone interact. energy: 1.253 local terms energy: -111.604240 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -647.754936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554936 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.007 local terms energy: -158.264026 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -649.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017038 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.217 local terms energy: -165.537807 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -620.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.227226 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.883 local terms energy: -145.975619 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -620.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955774 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.297895 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: -115.200 (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: 131 Temperature: 1.100000 Total energy: -592.904112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704112 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.426 local terms energy: -129.614451 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: -115.200 (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: 131 Temperature: 1.150000 Total energy: -596.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681621 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -142.524 Base-Backbone interact. energy: -1.170 local terms energy: -154.639250 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -565.539093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.339093 (E_RNA) where: Base-Base interactions energy: -312.746 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.121 local terms energy: -137.472104 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -577.453407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853407 (E_RNA) where: Base-Base interactions energy: -335.864 where: short stacking energy: -136.115 Base-Backbone interact. energy: 0.240 local terms energy: -132.445836 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -526.758784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.358784 (E_RNA) where: Base-Base interactions energy: -297.602 where: short stacking energy: -125.659 Base-Backbone interact. energy: 0.445 local terms energy: -125.201784 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -513.948014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.948014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.148014 (E_RNA) where: Base-Base interactions energy: -292.112 where: short stacking energy: -118.204 Base-Backbone interact. energy: 0.035 local terms energy: -112.070582 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: -109.800 (S_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: 132 Temperature: 0.900000 Total energy: -655.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144741 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -166.300 Base-Backbone interact. energy: -1.008 local terms energy: -168.328113 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -643.792532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.792532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592532 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.624 local terms energy: -157.227886 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -629.403793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.403793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203793 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.577 local terms energy: -148.542465 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -625.971166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.971166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.571166 (E_RNA) where: Base-Base interactions energy: -367.156 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.448 local terms energy: -144.966936 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -603.896864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696864 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.005 local terms energy: -140.220061 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: -115.200 (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: 132 Temperature: 1.150000 Total energy: -602.984832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.784832 (E_RNA) where: Base-Base interactions energy: -339.391 where: short stacking energy: -139.504 Base-Backbone interact. energy: 0.896 local terms energy: -150.032088 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -574.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.197982 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.506 local terms energy: -125.651879 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -576.075994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.075994 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -136.497 Base-Backbone interact. energy: 0.036 local terms energy: -133.756310 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -526.689888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.689888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.689888 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.351 local terms energy: -120.785927 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -521.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.714847 (E_RNA) where: Base-Base interactions energy: -288.380 where: short stacking energy: -130.372 Base-Backbone interact. energy: 0.080 local terms energy: -128.414792 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -650.397704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197704 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.002 local terms energy: -162.090893 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: -115.200 (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: 133 Temperature: 0.950000 Total energy: -640.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994404 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.281 local terms energy: -159.952402 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -617.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.405514 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.423 local terms energy: -142.243422 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -619.061791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.061791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461791 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.838 local terms energy: -151.159762 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -111.600 (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: 133 Temperature: 1.100000 Total energy: -605.287900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.287900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.887900 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.194 local terms energy: -142.830757 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -615.526096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126096 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.018 local terms energy: -149.414652 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -579.753865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353865 (E_RNA) where: Base-Base interactions energy: -336.873 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.970 local terms energy: -128.510250 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -593.549161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149161 (E_RNA) where: Base-Base interactions energy: -338.150 where: short stacking energy: -135.298 Base-Backbone interact. energy: 0.605 local terms energy: -142.603762 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -533.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.541074 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -113.995 Base-Backbone interact. energy: -1.258 local terms energy: -124.450246 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -514.629336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.629336 (E_RNA) where: Base-Base interactions energy: -280.909 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.349 local terms energy: -125.371801 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -658.519777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.519777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.119777 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.295 local terms energy: -160.448922 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -631.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095258 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -152.719 Base-Backbone interact. energy: 0.792 local terms energy: -153.626808 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -625.661001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.661001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261001 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.614 local terms energy: -158.442104 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -622.884405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.884405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.684405 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.087 local terms energy: -146.964127 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -115.200 (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: 134 Temperature: 1.100000 Total energy: -610.024973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.824973 (E_RNA) where: Base-Base interactions energy: -356.424 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.411 local terms energy: -137.990200 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: -115.200 (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: 134 Temperature: 1.150000 Total energy: -594.578459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.378459 (E_RNA) where: Base-Base interactions energy: -337.449 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.367 local terms energy: -142.406560 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -585.268705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668705 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.332 local terms energy: -130.755696 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -586.578243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178243 (E_RNA) where: Base-Base interactions energy: -336.165 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.722 local terms energy: -138.725416 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -527.593388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.193388 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -112.026 Base-Backbone interact. energy: 0.471 local terms energy: -113.703874 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: -113.400 (S_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: -511.382511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.982511 (E_RNA) where: Base-Base interactions energy: -307.593 where: short stacking energy: -127.465 Base-Backbone interact. energy: -1.372 local terms energy: -98.017350 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -655.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998565 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.433 local terms energy: -166.137305 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -629.942431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.942431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142431 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.257 local terms energy: -156.408670 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -109.800 (S_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: 135 Temperature: 1.000000 Total energy: -632.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871006 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.808 local terms energy: -150.159279 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -628.296401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.296401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896401 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.689 local terms energy: -148.041958 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -608.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474890 (E_RNA) where: Base-Base interactions energy: -349.988 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.554 local terms energy: -144.932815 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -600.191749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.391749 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -125.712 Base-Backbone interact. energy: 1.057 local terms energy: -134.373121 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: -109.800 (S_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: 135 Temperature: 1.200000 Total energy: -583.958530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358530 (E_RNA) where: Base-Base interactions energy: -341.300 where: short stacking energy: -141.079 Base-Backbone interact. energy: 0.413 local terms energy: -131.471976 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -579.277423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077423 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.168 local terms energy: -131.389804 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -536.067438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067438 (E_RNA) where: Base-Base interactions energy: -304.761 where: short stacking energy: -110.522 Base-Backbone interact. energy: 2.114 local terms energy: -125.559741 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: -108.000 (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: 135 Temperature: 1.350000 Total energy: -524.568113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.368113 (E_RNA) where: Base-Base interactions energy: -287.092 where: short stacking energy: -109.320 Base-Backbone interact. energy: 0.750 local terms energy: -132.026061 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -653.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877093 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -159.686 Base-Backbone interact. energy: -1.099 local terms energy: -162.374685 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -630.750635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.750635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550635 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.403 local terms energy: -148.017210 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -631.084102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.084102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484102 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -151.727 Base-Backbone interact. energy: -1.210 local terms energy: -154.395132 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: -111.600 (S_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: 136 Temperature: 1.050000 Total energy: -624.787775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.787775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587775 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.172 local terms energy: -151.237279 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -610.916427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116427 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -142.214 Base-Backbone interact. energy: -1.079 local terms energy: -138.568335 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: -109.800 (S_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: 136 Temperature: 1.150000 Total energy: -605.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003965 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.352 local terms energy: -145.245657 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -113.400 (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: 136 Temperature: 1.200000 Total energy: -583.389918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189918 (E_RNA) where: Base-Base interactions energy: -328.830 where: short stacking energy: -128.745 Base-Backbone interact. energy: -0.734 local terms energy: -141.108680 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -586.090224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.890224 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -131.708 Base-Backbone interact. energy: 0.011 local terms energy: -141.631196 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -544.380304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980304 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.296 local terms energy: -124.226616 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -496.812070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.412070 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.508 local terms energy: -118.823170 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -657.493515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.493515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093515 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.274 local terms energy: -159.737293 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -641.596510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.596510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.996510 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.110 local terms energy: -166.188865 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -623.954245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.954245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754245 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.585 local terms energy: -151.450161 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -617.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.436554 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.195 local terms energy: -147.189510 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -601.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474531 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.168 local terms energy: -145.913627 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -606.420352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220352 (E_RNA) where: Base-Base interactions energy: -352.449 where: short stacking energy: -143.029 Base-Backbone interact. energy: -1.750 local terms energy: -138.706566 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -593.995982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595982 (E_RNA) where: Base-Base interactions energy: -337.405 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.769 local terms energy: -141.422846 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -577.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.016808 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.255 local terms energy: -142.301212 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -537.766349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.166349 (E_RNA) where: Base-Base interactions energy: -302.651 where: short stacking energy: -115.093 Base-Backbone interact. energy: -1.622 local terms energy: -121.893622 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -487.205423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.205423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.205423 (E_RNA) where: Base-Base interactions energy: -275.926 where: short stacking energy: -103.132 Base-Backbone interact. energy: 1.908 local terms energy: -114.338032 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: -99.000 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -650.365573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165573 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.002 local terms energy: -163.720246 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -635.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421606 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.736 local terms energy: -158.685125 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -625.739009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.739009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339009 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -140.015 Base-Backbone interact. energy: -0.826 local terms energy: -148.322075 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -614.993625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793625 (E_RNA) where: Base-Base interactions energy: -353.744 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.730 local terms energy: -145.319867 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -613.090203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890203 (E_RNA) where: Base-Base interactions energy: -344.259 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.282 local terms energy: -153.349871 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -592.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598205 (E_RNA) where: Base-Base interactions energy: -342.744 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.577 local terms energy: -139.276597 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: -109.800 (S_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: 138 Temperature: 1.200000 Total energy: -591.546016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.946016 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.354 local terms energy: -145.293404 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -604.874333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674333 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.344 local terms energy: -136.971463 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -556.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.842046 (E_RNA) where: Base-Base interactions energy: -320.993 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.896 local terms energy: -125.003677 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -479.660253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.660253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.260253 (E_RNA) where: Base-Base interactions energy: -273.898 where: short stacking energy: -110.001 Base-Backbone interact. energy: 1.940 local terms energy: -103.302279 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -643.530787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.530787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.330787 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -165.646 Base-Backbone interact. energy: 0.400 local terms energy: -161.869339 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -637.863483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463483 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.755 local terms energy: -158.085636 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -643.093966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.093966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.693966 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.779 local terms energy: -167.141060 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -604.948369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.348369 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.661 local terms energy: -154.532129 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -608.753586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553586 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.946 local terms energy: -154.308999 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -115.200 (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: 139 Temperature: 1.150000 Total energy: -599.774462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.174462 (E_RNA) where: Base-Base interactions energy: -352.805 where: short stacking energy: -147.041 Base-Backbone interact. energy: 0.358 local terms energy: -135.726910 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -580.757543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.357543 (E_RNA) where: Base-Base interactions energy: -339.253 where: short stacking energy: -141.209 Base-Backbone interact. energy: 5.793 local terms energy: -133.896982 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -603.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.904308 (E_RNA) where: Base-Base interactions energy: -350.999 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.398 local terms energy: -140.507560 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -544.666955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.066955 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.298 local terms energy: -122.586333 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -486.914781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.314781 (E_RNA) where: Base-Base interactions energy: -271.091 where: short stacking energy: -105.364 Base-Backbone interact. energy: 0.321 local terms energy: -113.544967 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -636.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581184 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.185 local terms energy: -151.064699 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -628.551662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.551662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.151662 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.088 local terms energy: -149.468325 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -635.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013284 (E_RNA) where: Base-Base interactions energy: -371.250 where: short stacking energy: -148.749 Base-Backbone interact. energy: -1.332 local terms energy: -147.431208 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -622.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797543 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.293 local terms energy: -147.096843 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -623.255292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.255292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855292 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.237 local terms energy: -151.879156 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -602.043615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643615 (E_RNA) where: Base-Base interactions energy: -349.345 where: short stacking energy: -138.719 Base-Backbone interact. energy: -1.539 local terms energy: -137.759752 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -584.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822963 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.352 local terms energy: -132.381715 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -572.148360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.748360 (E_RNA) where: Base-Base interactions energy: -324.532 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.211 local terms energy: -134.005403 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -570.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.981954 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.247 local terms energy: -137.766258 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -485.778961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.978961 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -113.471 Base-Backbone interact. energy: 0.612 local terms energy: -113.353608 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: -100.800 (S_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: 141 Temperature: 0.900000 Total energy: -636.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.126782 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.103 local terms energy: -147.823996 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -653.359251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.359251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.759251 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.502 local terms energy: -162.642040 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -111.600 (S_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: -635.845495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645495 (E_RNA) where: Base-Base interactions energy: -354.377 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.417 local terms energy: -165.851014 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -622.155390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.155390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955390 (E_RNA) where: Base-Base interactions energy: -353.371 where: short stacking energy: -138.505 Base-Backbone interact. energy: 2.952 local terms energy: -156.536510 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -594.618244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218244 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.835 local terms energy: -143.178749 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -603.181141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981141 (E_RNA) where: Base-Base interactions energy: -348.061 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.032 local terms energy: -139.888665 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -578.189903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.989903 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.072 local terms energy: -131.661799 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -563.676565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.076565 (E_RNA) where: Base-Base interactions energy: -319.435 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.301 local terms energy: -132.340636 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -573.693651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493651 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.200 local terms energy: -120.598498 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -496.270746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.270746 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.336 local terms energy: -122.589853 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -635.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181429 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.854 local terms energy: -155.394310 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -640.653349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.653349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.053349 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.576 local terms energy: -160.981414 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: -111.600 (S_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: -633.040010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.040010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840010 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.369 local terms energy: -165.123365 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -627.647057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.647057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447057 (E_RNA) where: Base-Base interactions energy: -358.215 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.066 local terms energy: -154.166253 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -597.843703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.843703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243703 (E_RNA) where: Base-Base interactions energy: -334.171 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.001 local terms energy: -152.072554 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -598.316320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.916320 (E_RNA) where: Base-Base interactions energy: -341.022 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.229 local terms energy: -144.123844 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -590.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.934183 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.092 local terms energy: -152.537188 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -568.814403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.214403 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.500 local terms energy: -126.305617 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -566.314793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314793 (E_RNA) where: Base-Base interactions energy: -318.263 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.238 local terms energy: -139.814583 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -527.070538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.070538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.270538 (E_RNA) where: Base-Base interactions energy: -299.076 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.199 local terms energy: -117.995629 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: -109.800 (S_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: 143 Temperature: 0.900000 Total energy: -638.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954296 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -143.668 Base-Backbone interact. energy: 0.396 local terms energy: -146.591422 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -647.181227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.181227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981227 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.890 local terms energy: -166.007270 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -622.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.025177 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.134 local terms energy: -155.408737 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -619.790027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.790027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590027 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.234 local terms energy: -151.079849 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -604.649645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449645 (E_RNA) where: Base-Base interactions energy: -343.668 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.699 local terms energy: -145.082898 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -591.603126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203126 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.637 local terms energy: -142.604111 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -597.755835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.355835 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.941 local terms energy: -128.164082 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -567.868005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.868005 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -116.456 Base-Backbone interact. energy: -1.027 local terms energy: -133.635227 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -573.850160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.450160 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.101 local terms energy: -123.910307 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -524.288292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.288292 (E_RNA) where: Base-Base interactions energy: -289.841 where: short stacking energy: -120.706 Base-Backbone interact. energy: 1.035 local terms energy: -127.481736 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -642.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243436 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -143.681 Base-Backbone interact. energy: -1.196 local terms energy: -153.930136 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -637.242923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.242923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.042923 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.406 local terms energy: -147.949460 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -645.558286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.558286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358286 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.009 local terms energy: -162.358512 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -602.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993980 (E_RNA) where: Base-Base interactions energy: -340.625 where: short stacking energy: -144.443 Base-Backbone interact. energy: 1.203 local terms energy: -147.571660 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -593.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.290898 (E_RNA) where: Base-Base interactions energy: -341.968 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.324 local terms energy: -138.863916 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -583.579169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.979169 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.231 local terms energy: -142.051860 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -567.374119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.374119 (E_RNA) where: Base-Base interactions energy: -335.052 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.428 local terms energy: -123.894104 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -586.685085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285085 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.014 local terms energy: -133.160596 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -556.844907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844907 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.681 local terms energy: -129.378392 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -559.801165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.601165 (E_RNA) where: Base-Base interactions energy: -322.417 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.149 local terms energy: -131.035274 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -632.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501287 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.431 local terms energy: -142.955303 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -636.618117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418117 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.277 local terms energy: -153.582590 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -636.106143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.106143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706143 (E_RNA) where: Base-Base interactions energy: -359.312 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.962 local terms energy: -162.431756 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -623.105039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.105039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305039 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.043 local terms energy: -146.189248 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -601.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.905154 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.001 local terms energy: -151.597005 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -109.800 (S_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: 145 Temperature: 1.150000 Total energy: -593.035694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.235694 (E_RNA) where: Base-Base interactions energy: -339.561 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.269 local terms energy: -143.405757 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: -109.800 (S_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: 145 Temperature: 1.200000 Total energy: -580.933214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.733214 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -129.990 Base-Backbone interact. energy: -1.219 local terms energy: -136.496747 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -582.978405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178405 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.382 local terms energy: -136.338681 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -550.837159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.237159 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.267 local terms energy: -134.555908 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -561.099897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.499897 (E_RNA) where: Base-Base interactions energy: -318.421 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.120 local terms energy: -130.958777 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -647.651967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.651967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251967 (E_RNA) where: Base-Base interactions energy: -370.130 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.002 local terms energy: -164.119558 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -624.615052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.615052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415052 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.078 local terms energy: -136.313361 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -638.053990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.053990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.853990 (E_RNA) where: Base-Base interactions energy: -362.174 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.510 local terms energy: -160.169820 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -616.270564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.270564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070564 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.479 local terms energy: -139.856129 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -587.951982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.951982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551982 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.211 local terms energy: -119.985360 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -607.278400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078400 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.176 local terms energy: -149.288266 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -581.521186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.121186 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.566 local terms energy: -133.909557 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -583.256755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.856755 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.178 local terms energy: -124.667197 where: bonds (distance) C4'-P energy: -7.948 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -566.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.975644 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.838 local terms energy: -132.457763 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -537.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.205749 (E_RNA) where: Base-Base interactions energy: -297.502 where: short stacking energy: -119.699 Base-Backbone interact. energy: 0.483 local terms energy: -130.186671 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: -109.800 (S_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: -651.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261078 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.419 local terms energy: -154.038346 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -652.544297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344297 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.739279 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -620.002053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.002053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402053 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.810 local terms energy: -136.023315 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: -111.600 (S_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: 147 Temperature: 1.050000 Total energy: -626.377203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.377203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.177203 (E_RNA) where: Base-Base interactions energy: -359.011 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.081 local terms energy: -152.085122 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -591.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516226 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.425 local terms energy: -128.467306 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -605.880370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.480370 (E_RNA) where: Base-Base interactions energy: -345.648 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.592 local terms energy: -146.240035 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -574.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.686506 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -125.797 Base-Backbone interact. energy: -1.532 local terms energy: -141.760699 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -580.865154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665154 (E_RNA) where: Base-Base interactions energy: -312.431 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.298 local terms energy: -152.936525 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -586.955459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155459 (E_RNA) where: Base-Base interactions energy: -348.079 where: short stacking energy: -144.022 Base-Backbone interact. energy: -1.374 local terms energy: -127.702064 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -538.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.220309 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -123.679 Base-Backbone interact. energy: 2.156 local terms energy: -111.820109 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -646.423808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.423808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223808 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.175 local terms energy: -157.240605 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -650.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901331 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.003 local terms energy: -158.430250 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -623.855343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.855343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255343 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.165 local terms energy: -143.151381 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: -111.600 (S_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: 148 Temperature: 1.050000 Total energy: -622.718465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.718465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318465 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -147.944 Base-Backbone interact. energy: -1.128 local terms energy: -157.516297 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -613.406309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.406309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606309 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.183 local terms energy: -159.101407 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -575.654260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454260 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.804 local terms energy: -124.247079 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -582.728595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.528595 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.887 local terms energy: -134.348315 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -562.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.250520 (E_RNA) where: Base-Base interactions energy: -314.689 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.211 local terms energy: -136.350902 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -542.538791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.538791 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -124.451 Base-Backbone interact. energy: 1.274 local terms energy: -134.274255 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -571.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069392 (E_RNA) where: Base-Base interactions energy: -327.044 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.706 local terms energy: -139.319707 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -631.799040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.799040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599040 (E_RNA) where: Base-Base interactions energy: -354.230 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.158 local terms energy: -163.026479 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -646.810019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.810019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410019 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.457 local terms energy: -160.040000 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -620.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994941 (E_RNA) where: Base-Base interactions energy: -354.719 where: short stacking energy: -139.154 Base-Backbone interact. energy: -1.059 local terms energy: -151.216484 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -637.367215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.167215 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.174 local terms energy: -152.789378 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -593.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820452 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.159 local terms energy: -153.476008 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -592.569930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169930 (E_RNA) where: Base-Base interactions energy: -338.569 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.154 local terms energy: -140.446223 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.043989 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.866 local terms energy: -133.476892 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -567.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.840833 (E_RNA) where: Base-Base interactions energy: -314.734 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.395 local terms energy: -139.050771 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -530.300256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.300256 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -116.166 Base-Backbone interact. energy: 0.359 local terms energy: -127.897907 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -559.002543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.402543 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.932 local terms energy: -130.638199 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -652.621488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.621488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221488 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.544 local terms energy: -161.506436 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -619.161700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.161700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.961700 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.661 local terms energy: -144.383942 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -633.226719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.226719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826719 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.190 local terms energy: -147.980080 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -616.141975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741975 (E_RNA) where: Base-Base interactions energy: -352.045 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.287 local terms energy: -150.409654 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -593.323102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.123102 (E_RNA) where: Base-Base interactions energy: -331.851 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.491 local terms energy: -147.139815 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -598.550136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.550136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350136 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.897 local terms energy: -142.608921 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -569.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.626892 (E_RNA) where: Base-Base interactions energy: -327.645 where: short stacking energy: -130.863 Base-Backbone interact. energy: -1.498 local terms energy: -125.620710 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -579.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844416 (E_RNA) where: Base-Base interactions energy: -328.870 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.246 local terms energy: -136.728322 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -579.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.936478 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.139 local terms energy: -126.014903 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -525.695710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.495710 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.323 local terms energy: -119.738248 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -659.477973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.477973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277973 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.007 local terms energy: -168.051835 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -634.591395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.591395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391395 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.867 local terms energy: -148.329293 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -622.893559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493559 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.528 local terms energy: -145.328308 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -606.946639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.946639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746639 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.174 local terms energy: -149.304726 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -627.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039753 (E_RNA) where: Base-Base interactions energy: -359.266 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.114 local terms energy: -152.659332 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -574.000634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800634 (E_RNA) where: Base-Base interactions energy: -326.196 where: short stacking energy: -127.164 Base-Backbone interact. energy: 0.232 local terms energy: -132.836374 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -599.464809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064809 (E_RNA) where: Base-Base interactions energy: -350.157 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.466 local terms energy: -135.441891 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -577.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.415038 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -132.304 Base-Backbone interact. energy: 1.092 local terms energy: -129.144452 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -573.076602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.476602 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.907 local terms energy: -121.526909 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -531.583160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.183160 (E_RNA) where: Base-Base interactions energy: -298.866 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.802 local terms energy: -118.988059 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: -113.400 (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: 152 Temperature: 0.900000 Total energy: -654.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428731 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.194 local terms energy: -158.796890 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -635.441798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.441798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041798 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.091 local terms energy: -156.366315 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -634.348773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.348773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948773 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.644 local terms energy: -148.823935 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -603.282713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.082713 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.190 local terms energy: -149.157130 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -612.516160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.516160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.316160 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.296 local terms energy: -141.587171 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -585.216834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816834 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -137.594 Base-Backbone interact. energy: 0.006 local terms energy: -139.956586 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -571.563994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.563994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.163994 (E_RNA) where: Base-Base interactions energy: -332.501 where: short stacking energy: -133.330 Base-Backbone interact. energy: 1.334 local terms energy: -126.997010 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -565.081155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481155 (E_RNA) where: Base-Base interactions energy: -321.767 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.147 local terms energy: -131.566671 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -561.147994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.747994 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.572 local terms energy: -119.828195 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -532.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.445236 (E_RNA) where: Base-Base interactions energy: -298.593 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.138 local terms energy: -121.874975 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -643.855575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.855575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655575 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.598 local terms energy: -158.125075 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -639.904865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.904865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.304865 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.157 local terms energy: -164.345747 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -622.944711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.944711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.344711 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.398 local terms energy: -144.871217 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: -111.600 (S_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: 153 Temperature: 1.050000 Total energy: -596.045282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645282 (E_RNA) where: Base-Base interactions energy: -345.906 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.194 local terms energy: -137.864734 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -614.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.700169 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.002 local terms energy: -148.861578 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -583.881737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681737 (E_RNA) where: Base-Base interactions energy: -335.298 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.540 local terms energy: -132.843751 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -586.195298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995298 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.257 local terms energy: -133.746890 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -566.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062792 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -120.734 Base-Backbone interact. energy: -1.383 local terms energy: -137.917806 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -547.121281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721281 (E_RNA) where: Base-Base interactions energy: -322.669 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.185 local terms energy: -119.867455 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -529.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.715954 (E_RNA) where: Base-Base interactions energy: -295.755 where: short stacking energy: -116.659 Base-Backbone interact. energy: 0.667 local terms energy: -126.628460 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -644.439203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.439203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839203 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.440 local terms energy: -156.662428 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -633.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691401 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.171 local terms energy: -165.831143 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -620.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187296 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.355 local terms energy: -145.340741 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -608.510340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310340 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.491 local terms energy: -147.488809 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -613.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173675 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.081 local terms energy: -145.560430 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -615.399866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.399866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999866 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.634 local terms energy: -152.755058 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -572.105045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.705045 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -130.894 Base-Backbone interact. energy: -1.064 local terms energy: -135.175220 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -576.563151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.163151 (E_RNA) where: Base-Base interactions energy: -326.035 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.622 local terms energy: -136.506211 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -568.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.407235 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.003 local terms energy: -133.888205 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -528.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.739915 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -121.554 Base-Backbone interact. energy: 0.373 local terms energy: -117.783524 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -654.686413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.686413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286413 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -153.007 Base-Backbone interact. energy: -1.261 local terms energy: -165.724752 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -626.052782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852782 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.110 local terms energy: -158.540813 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -619.003865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.003865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.603865 (E_RNA) where: Base-Base interactions energy: -358.289 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.335 local terms energy: -146.980814 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -606.287035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.887035 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -143.747 Base-Backbone interact. energy: -2.030 local terms energy: -144.319142 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -615.080994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880994 (E_RNA) where: Base-Base interactions energy: -355.124 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.427 local terms energy: -144.443375 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -576.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.498511 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.126 local terms energy: -145.257999 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -607.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893862 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.466 local terms energy: -152.418798 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -584.109643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909643 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.590 local terms energy: -139.481380 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -559.711066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.311066 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -133.082 Base-Backbone interact. energy: 1.113 local terms energy: -131.220808 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: -113.400 (S_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: 155 Temperature: 1.350000 Total energy: -549.596950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.196950 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -127.962 Base-Backbone interact. energy: 0.548 local terms energy: -113.595125 where: bonds (distance) C4'-P energy: -6.463 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -653.372639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.372639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172639 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.545 local terms energy: -166.064825 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -640.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.447090 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.843 local terms energy: -161.236211 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -620.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530346 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.955 local terms energy: -139.712591 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -611.137869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.137869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937869 (E_RNA) where: Base-Base interactions energy: -342.183 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.795 local terms energy: -155.477210 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -612.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927420 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.616 local terms energy: -137.368513 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -604.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.031911 (E_RNA) where: Base-Base interactions energy: -340.505 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.229 local terms energy: -152.297545 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -596.549803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149803 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.125 local terms energy: -139.038498 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -584.015538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.615538 (E_RNA) where: Base-Base interactions energy: -341.098 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.462 local terms energy: -129.055590 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -555.333443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333443 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -113.821 Base-Backbone interact. energy: 0.721 local terms energy: -138.612840 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -551.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.091373 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.674 local terms energy: -128.085839 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -657.396765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.396765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796765 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.004 local terms energy: -172.151704 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -635.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593468 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.476 local terms energy: -152.366641 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -631.953354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.953354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153354 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.004 local terms energy: -153.561298 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -614.582321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.182321 (E_RNA) where: Base-Base interactions energy: -349.180 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.015 local terms energy: -152.822494 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -596.682212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482212 (E_RNA) where: Base-Base interactions energy: -346.994 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.336 local terms energy: -134.153051 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.187980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.787980 (E_RNA) where: Base-Base interactions energy: -333.529 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.009 local terms energy: -140.250262 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -596.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.444517 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.646 local terms energy: -148.985871 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -545.830204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.430204 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -119.718 Base-Backbone interact. energy: 0.408 local terms energy: -119.681696 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -592.093430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.893430 (E_RNA) where: Base-Base interactions energy: -339.556 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.320 local terms energy: -137.016931 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -556.643235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.243235 (E_RNA) where: Base-Base interactions energy: -324.682 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.203 local terms energy: -118.358413 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -655.041969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.041969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841969 (E_RNA) where: Base-Base interactions energy: -379.685 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.212 local terms energy: -159.945143 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -637.696508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.696508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496508 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.833 local terms energy: -156.201774 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -632.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.283867 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.005 local terms energy: -152.387029 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -609.210999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010999 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.339 local terms energy: -148.619085 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -610.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058288 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -152.702 Base-Backbone interact. energy: 0.078 local terms energy: -153.542763 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -109.800 (S_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: 158 Temperature: 1.150000 Total energy: -598.428812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.828812 (E_RNA) where: Base-Base interactions energy: -351.197 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.593 local terms energy: -135.038841 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -589.872753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272753 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.109 local terms energy: -134.771180 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -561.133323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.533323 (E_RNA) where: Base-Base interactions energy: -325.873 where: short stacking energy: -123.038 Base-Backbone interact. energy: 0.034 local terms energy: -123.694607 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -575.045019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645019 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -131.564 Base-Backbone interact. energy: 0.117 local terms energy: -138.313571 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: -113.400 (S_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: 158 Temperature: 1.350000 Total energy: -555.261491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.261491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.861491 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -129.164 Base-Backbone interact. energy: -1.609 local terms energy: -111.082244 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -653.202395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.202395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802395 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.137212 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -635.326851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.326851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126851 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.720 local terms energy: -156.017738 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -631.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078804 (E_RNA) where: Base-Base interactions energy: -353.993 where: short stacking energy: -145.783 Base-Backbone interact. energy: -1.239 local terms energy: -161.005639 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -617.650947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.650947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.250947 (E_RNA) where: Base-Base interactions energy: -356.638 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.897 local terms energy: -146.716058 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -583.495109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095109 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.468 local terms energy: -138.617334 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -605.556692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.556692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156692 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.787 local terms energy: -157.584102 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -583.291904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.891904 (E_RNA) where: Base-Base interactions energy: -330.135 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.634 local terms energy: -139.122920 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -581.214909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814909 (E_RNA) where: Base-Base interactions energy: -329.235 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.362 local terms energy: -138.218275 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -575.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841184 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -130.449 Base-Backbone interact. energy: -1.325 local terms energy: -142.101483 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -586.714287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114287 (E_RNA) where: Base-Base interactions energy: -331.889 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.365 local terms energy: -142.859915 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -658.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.626026 (E_RNA) where: Base-Base interactions energy: -377.135 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.157 local terms energy: -169.632095 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -625.921717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.921717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721717 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.164 local terms energy: -147.087396 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -626.651993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.651993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051993 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.049 local terms energy: -157.670488 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -616.726055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.726055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126055 (E_RNA) where: Base-Base interactions energy: -362.082 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.113 local terms energy: -142.931159 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -613.781874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.781874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381874 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.234 local terms energy: -155.157924 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -596.369500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169500 (E_RNA) where: Base-Base interactions energy: -332.146 where: short stacking energy: -137.475 Base-Backbone interact. energy: 0.362 local terms energy: -152.033219 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -588.094821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.694821 (E_RNA) where: Base-Base interactions energy: -336.971 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.434 local terms energy: -137.289182 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -566.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.624437 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -134.442 Base-Backbone interact. energy: -1.159 local terms energy: -130.334093 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -569.240696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040696 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.032 local terms energy: -140.704699 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -554.905092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.305092 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.054 local terms energy: -129.148255 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -669.163221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.163221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963221 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.002 local terms energy: -163.954955 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -633.952258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.952258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.752258 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.805 local terms energy: -161.145968 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -620.899279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.899279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.699279 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.488 local terms energy: -146.048825 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -610.943682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.943682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.143682 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -141.223 Base-Backbone interact. energy: 0.427 local terms energy: -144.295654 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: -109.800 (S_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: 161 Temperature: 1.100000 Total energy: -609.774869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.974869 (E_RNA) where: Base-Base interactions energy: -352.427 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.001 local terms energy: -147.546315 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -109.800 (S_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: 161 Temperature: 1.150000 Total energy: -581.838594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638594 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.401 local terms energy: -131.276700 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -579.025720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625720 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -136.695 Base-Backbone interact. energy: 1.931 local terms energy: -128.866835 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -583.413055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.213055 (E_RNA) where: Base-Base interactions energy: -334.133 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.007 local terms energy: -134.073148 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -576.876916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276916 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.308 local terms energy: -139.366647 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -550.211413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811413 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.417 local terms energy: -130.790193 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -655.131174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.131174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731174 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.015 local terms energy: -162.547189 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -639.117932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.117932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717932 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.737 local terms energy: -165.972147 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -616.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236929 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.314 local terms energy: -139.753485 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -617.814404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.814404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614404 (E_RNA) where: Base-Base interactions energy: -357.632 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.842 local terms energy: -144.140214 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -613.806275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606275 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.336 local terms energy: -142.218941 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -567.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971369 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.119 local terms energy: -138.080343 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -591.256027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056027 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.188 local terms energy: -144.182213 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -553.955844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755844 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.289 local terms energy: -116.969641 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -556.762260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.162260 (E_RNA) where: Base-Base interactions energy: -318.300 where: short stacking energy: -127.856 Base-Backbone interact. energy: 0.401 local terms energy: -127.263589 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -549.608466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808466 (E_RNA) where: Base-Base interactions energy: -305.875 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.986 local terms energy: -132.947099 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -651.026312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.026312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826312 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.136 local terms energy: -164.112809 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -631.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716072 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.723 local terms energy: -160.500319 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -642.164037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.164037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764037 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.166 local terms energy: -156.974461 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -608.660689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260689 (E_RNA) where: Base-Base interactions energy: -344.582 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.144 local terms energy: -150.535227 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: -113.400 (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: 163 Temperature: 1.100000 Total energy: -601.907157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707157 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.881 local terms energy: -133.419052 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -577.791151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.591151 (E_RNA) where: Base-Base interactions energy: -322.176 where: short stacking energy: -125.869 Base-Backbone interact. energy: -1.266 local terms energy: -139.149665 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -579.591333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.191333 (E_RNA) where: Base-Base interactions energy: -337.872 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.129 local terms energy: -128.190520 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -547.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.149089 (E_RNA) where: Base-Base interactions energy: -310.580 where: short stacking energy: -118.194 Base-Backbone interact. energy: 2.673 local terms energy: -124.241726 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -569.551375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151375 (E_RNA) where: Base-Base interactions energy: -329.172 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.698 local terms energy: -126.281389 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -550.522598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.922598 (E_RNA) where: Base-Base interactions energy: -308.732 where: short stacking energy: -122.200 Base-Backbone interact. energy: 1.434 local terms energy: -131.624695 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -655.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831795 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -159.292 Base-Backbone interact. energy: 2.012 local terms energy: -170.813797 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -645.620873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.620873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420873 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.648 local terms energy: -157.602440 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -625.306524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.306524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706524 (E_RNA) where: Base-Base interactions energy: -364.090 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.491 local terms energy: -149.126060 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -111.600 (S_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: 164 Temperature: 1.050000 Total energy: -611.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.944431 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.162 local terms energy: -143.260776 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: -113.400 (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: 164 Temperature: 1.100000 Total energy: -610.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124985 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.542 local terms energy: -146.863771 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -591.137234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737234 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.818 local terms energy: -128.846966 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -598.638240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.238240 (E_RNA) where: Base-Base interactions energy: -348.433 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.115 local terms energy: -136.689969 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -563.775314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575314 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.651 local terms energy: -125.942783 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -565.200099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.600099 (E_RNA) where: Base-Base interactions energy: -324.498 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.336 local terms energy: -128.766211 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -556.015555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.615555 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.610 local terms energy: -133.590022 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -649.477582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277582 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.138 local terms energy: -168.167238 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -115.200 (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: 165 Temperature: 0.950000 Total energy: -635.925480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.925480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.525480 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -145.475 Base-Backbone interact. energy: -1.928 local terms energy: -147.782601 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -638.819015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.819015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619015 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.051 local terms energy: -149.926341 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -629.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088511 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.055 local terms energy: -151.854717 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -607.098587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698587 (E_RNA) where: Base-Base interactions energy: -353.927 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.522 local terms energy: -139.249460 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -605.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404865 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.182 local terms energy: -136.640064 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -576.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.447011 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.294 local terms energy: -125.454512 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -586.979579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.379579 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.400 local terms energy: -117.947722 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -557.512433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.912433 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -126.321 Base-Backbone interact. energy: 1.821 local terms energy: -134.650610 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -558.894801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.294801 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.595 local terms energy: -135.377944 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -643.042038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.042038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642038 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -154.633 Base-Backbone interact. energy: -1.217 local terms energy: -160.781159 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -633.129855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.129855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.729855 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.285 local terms energy: -147.720051 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -626.301985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.301985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901985 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.856 local terms energy: -150.252838 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -609.692850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.692850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292850 (E_RNA) where: Base-Base interactions energy: -354.127 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.641 local terms energy: -141.524950 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -611.051584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.051584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.451584 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -146.134 Base-Backbone interact. energy: -1.006 local terms energy: -141.328705 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -603.779329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.179329 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.315 local terms energy: -138.081403 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -578.603671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203671 (E_RNA) where: Base-Base interactions energy: -346.571 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.382 local terms energy: -118.251360 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -573.693907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.093907 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -125.668 Base-Backbone interact. energy: -1.576 local terms energy: -143.225301 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -562.239625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.239625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.039625 (E_RNA) where: Base-Base interactions energy: -327.624 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.190 local terms energy: -121.406795 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -554.666175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.466175 (E_RNA) where: Base-Base interactions energy: -318.786 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.971 local terms energy: -128.709267 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -644.992705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.792705 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.475 local terms energy: -156.468017 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -115.200 (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: 167 Temperature: 0.950000 Total energy: -629.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392838 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.773 local terms energy: -152.331579 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -620.778264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.778264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378264 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -158.255 Base-Backbone interact. energy: 2.287 local terms energy: -141.418301 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -602.736431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336431 (E_RNA) where: Base-Base interactions energy: -346.346 where: short stacking energy: -138.652 Base-Backbone interact. energy: -1.529 local terms energy: -141.461500 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -605.049356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449356 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.789 local terms energy: -150.273669 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -591.224244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824244 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.686 local terms energy: -129.783662 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -584.294443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094443 (E_RNA) where: Base-Base interactions energy: -326.616 where: short stacking energy: -129.801 Base-Backbone interact. energy: -0.330 local terms energy: -142.149191 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -575.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826818 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.101 local terms energy: -133.639124 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -566.245589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.645589 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.938 local terms energy: -136.062387 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -559.216441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.416441 (E_RNA) where: Base-Base interactions energy: -328.158 where: short stacking energy: -132.099 Base-Backbone interact. energy: -1.624 local terms energy: -120.345596 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -643.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.921248 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.816 local terms energy: -160.609674 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -636.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.472044 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.103 local terms energy: -162.161387 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -625.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.018925 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.422 local terms energy: -147.723124 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -588.049755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.849755 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -130.350 Base-Backbone interact. energy: -2.024 local terms energy: -139.569700 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -604.775035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575035 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -137.053 Base-Backbone interact. energy: -1.291 local terms energy: -144.464483 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -592.764972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564972 (E_RNA) where: Base-Base interactions energy: -337.920 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.368 local terms energy: -139.277145 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -580.309602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109602 (E_RNA) where: Base-Base interactions energy: -331.117 where: short stacking energy: -139.025 Base-Backbone interact. energy: 0.215 local terms energy: -134.207167 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -572.294179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.294179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.894179 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.728 local terms energy: -135.064466 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -597.047453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.847453 (E_RNA) where: Base-Base interactions energy: -337.687 where: short stacking energy: -140.330 Base-Backbone interact. energy: -1.005 local terms energy: -143.154732 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -558.638987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.238987 (E_RNA) where: Base-Base interactions energy: -310.101 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.259 local terms energy: -136.104079 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -651.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313785 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -157.304 Base-Backbone interact. energy: -1.051 local terms energy: -158.637046 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -618.473031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.473031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273031 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -139.776 Base-Backbone interact. energy: -1.122 local terms energy: -146.335021 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -635.434753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.434753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.234753 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.965 local terms energy: -157.329114 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -603.875760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675760 (E_RNA) where: Base-Base interactions energy: -341.175 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.366 local terms energy: -147.134645 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: -115.200 (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: 169 Temperature: 1.100000 Total energy: -602.667297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467297 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -133.118 Base-Backbone interact. energy: -1.014 local terms energy: -145.926723 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -606.116652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916652 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.152 local terms energy: -137.522305 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -588.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.685565 (E_RNA) where: Base-Base interactions energy: -328.361 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.097 local terms energy: -146.228245 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -568.819471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.619471 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.042 local terms energy: -129.154412 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -556.194944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794944 (E_RNA) where: Base-Base interactions energy: -306.319 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.655 local terms energy: -135.820883 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: -113.400 (S_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: 169 Temperature: 1.350000 Total energy: -553.718091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118091 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.203 local terms energy: -135.791365 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -626.639099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.639099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239099 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.722 local terms energy: -154.333937 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -636.455749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.455749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255749 (E_RNA) where: Base-Base interactions energy: -364.395 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.676 local terms energy: -156.971162 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -620.413823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.413823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.213823 (E_RNA) where: Base-Base interactions energy: -347.760 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.167 local terms energy: -157.287162 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -622.146008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.146008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.546008 (E_RNA) where: Base-Base interactions energy: -354.792 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.314 local terms energy: -155.440458 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -111.600 (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: 170 Temperature: 1.100000 Total energy: -601.081632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681632 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.590 local terms energy: -132.526500 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -597.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.223812 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.124 local terms energy: -146.254419 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -584.505447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.705447 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.851 local terms energy: -143.091816 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -566.138143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.738143 (E_RNA) where: Base-Base interactions energy: -330.166 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.128 local terms energy: -122.443944 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -566.378096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.978096 (E_RNA) where: Base-Base interactions energy: -334.255 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.404 local terms energy: -118.319802 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -543.539156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.939156 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.132 local terms energy: -124.653867 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -628.346720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.346720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546720 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -145.879 Base-Backbone interact. energy: -1.270 local terms energy: -145.831611 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -652.341319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.341319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.941319 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.656 local terms energy: -159.089054 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -629.316935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.316935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116935 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.945 local terms energy: -158.806200 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -611.842535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.842535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.642535 (E_RNA) where: Base-Base interactions energy: -361.503 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.262 local terms energy: -134.877882 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: -115.200 (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: 171 Temperature: 1.100000 Total energy: -608.039806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.039806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.639806 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.046 local terms energy: -149.178330 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -601.525360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.125360 (E_RNA) where: Base-Base interactions energy: -347.414 where: short stacking energy: -142.074 Base-Backbone interact. energy: 1.268 local terms energy: -141.979684 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -599.375173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175173 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.636 local terms energy: -150.151164 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -589.734395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134395 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -142.696 Base-Backbone interact. energy: -1.084 local terms energy: -140.956351 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -580.895598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695598 (E_RNA) where: Base-Base interactions energy: -336.452 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.876 local terms energy: -128.367460 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -561.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.197085 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -134.472 Base-Backbone interact. energy: -1.468 local terms energy: -128.070257 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -638.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065251 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.249 local terms energy: -151.040451 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -644.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578978 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.577 local terms energy: -156.971056 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -620.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292178 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.200 local terms energy: -141.133446 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -618.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603654 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.407 local terms energy: -146.883627 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549784 (E_RNA) where: Base-Base interactions energy: -338.242 where: short stacking energy: -142.990 Base-Backbone interact. energy: -1.137 local terms energy: -133.170974 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -596.769654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369654 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.062 local terms energy: -144.303939 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -590.064076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.664076 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.317 local terms energy: -134.625513 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -573.240760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440760 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.015 local terms energy: -138.706224 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -575.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.217922 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.683 local terms energy: -135.107581 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -553.951145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.551145 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.117 local terms energy: -116.881223 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -637.262784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.262784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.862784 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.169 local terms energy: -144.607839 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -645.427464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.427464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027464 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -152.761 Base-Backbone interact. energy: -1.410 local terms energy: -164.770250 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: -113.400 (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: 173 Temperature: 1.000000 Total energy: -635.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951195 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.328 local terms energy: -160.595588 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -623.961555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.961555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761555 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.322 local terms energy: -147.363419 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -612.314313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.314313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714313 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -149.685 Base-Backbone interact. energy: -2.076 local terms energy: -148.912746 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -606.070592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.470592 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.057 local terms energy: -148.442795 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -571.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985571 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.203 local terms energy: -139.387051 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -589.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.784342 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.044 local terms energy: -142.328561 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -571.915409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.515409 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.697 local terms energy: -126.829919 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -550.724971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.724971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524971 (E_RNA) where: Base-Base interactions energy: -311.939 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.581 local terms energy: -123.004813 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -640.302768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902768 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.166 local terms energy: -144.834506 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -629.111075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.111075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711075 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.486 local terms energy: -149.538641 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -631.306148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.306148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906148 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.044 local terms energy: -145.121630 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -603.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324077 (E_RNA) where: Base-Base interactions energy: -342.456 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.666 local terms energy: -145.201727 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -609.497496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.497496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897496 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.380 local terms energy: -146.679706 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -597.141028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.541028 (E_RNA) where: Base-Base interactions energy: -346.983 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.120 local terms energy: -138.437732 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -574.571169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.371169 (E_RNA) where: Base-Base interactions energy: -334.718 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.336 local terms energy: -124.317164 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -574.322846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.122846 (E_RNA) where: Base-Base interactions energy: -320.863 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.594 local terms energy: -137.665199 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -549.737118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.137118 (E_RNA) where: Base-Base interactions energy: -302.790 where: short stacking energy: -123.509 Base-Backbone interact. energy: 0.770 local terms energy: -136.117036 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -559.756179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.356179 (E_RNA) where: Base-Base interactions energy: -328.347 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.854 local terms energy: -117.194968 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -641.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695206 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.690 local terms energy: -158.205469 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -625.151557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.151557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751557 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -145.762 Base-Backbone interact. energy: -1.004 local terms energy: -143.560285 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -632.246349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.246349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846349 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.192 local terms energy: -145.381390 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -612.152871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.752871 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.624 local terms energy: -147.336400 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -605.574962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374962 (E_RNA) where: Base-Base interactions energy: -344.263 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.834 local terms energy: -145.278297 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -615.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338336 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.001 local terms energy: -149.171934 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -601.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.166714 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -138.454 Base-Backbone interact. energy: -1.213 local terms energy: -134.236401 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -573.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.668650 (E_RNA) where: Base-Base interactions energy: -321.082 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.719 local terms energy: -141.867626 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -555.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146970 (E_RNA) where: Base-Base interactions energy: -323.179 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.319 local terms energy: -118.649169 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: -113.400 (S_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: 175 Temperature: 1.350000 Total energy: -567.491679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.691679 (E_RNA) where: Base-Base interactions energy: -322.551 where: short stacking energy: -117.942 Base-Backbone interact. energy: 1.274 local terms energy: -136.665280 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -641.060722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.060722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660722 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -148.207 Base-Backbone interact. energy: -1.323 local terms energy: -149.446717 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -628.597656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.597656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197656 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.446 local terms energy: -146.412661 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: -113.400 (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: 176 Temperature: 1.000000 Total energy: -632.271254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.271254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871254 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.010 local terms energy: -158.847586 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -615.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.966236 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -144.710 Base-Backbone interact. energy: -1.450 local terms energy: -149.327400 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -616.774950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.774950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.574950 (E_RNA) where: Base-Base interactions energy: -352.534 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.345 local terms energy: -148.696448 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -595.275673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275673 (E_RNA) where: Base-Base interactions energy: -346.003 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.330 local terms energy: -141.312437 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -598.227910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627910 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.512 local terms energy: -143.792981 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -111.600 (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: 176 Temperature: 1.250000 Total energy: -588.065648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.865648 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -134.622 Base-Backbone interact. energy: -1.103 local terms energy: -134.333424 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -557.192552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.392552 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -131.357 Base-Backbone interact. energy: -1.521 local terms energy: -120.050253 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -549.488708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088708 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -129.787 Base-Backbone interact. energy: 1.293 local terms energy: -127.182710 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -640.618449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.618449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418449 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.130 local terms energy: -157.948494 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -637.866651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.866651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666651 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.449 local terms energy: -162.538587 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -623.407511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.407511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.207511 (E_RNA) where: Base-Base interactions energy: -357.845 where: short stacking energy: -147.569 Base-Backbone interact. energy: -1.330 local terms energy: -149.031955 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -618.487728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.487728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.287728 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.369 local terms energy: -138.867124 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -615.002379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802379 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -149.581 Base-Backbone interact. energy: 0.465 local terms energy: -149.948791 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -626.649284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.649284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249284 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -151.471 Base-Backbone interact. energy: 0.269 local terms energy: -147.818535 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -596.684585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.484585 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.112 local terms energy: -150.203170 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -570.517078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.917078 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.471 local terms energy: -137.952768 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -564.256748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656748 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -130.436 Base-Backbone interact. energy: -1.174 local terms energy: -124.400148 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -549.480876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.480876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080876 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -125.055 Base-Backbone interact. energy: 3.271 local terms energy: -124.649292 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -646.624371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.624371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.424371 (E_RNA) where: Base-Base interactions energy: -365.254 where: short stacking energy: -151.333 Base-Backbone interact. energy: -1.101 local terms energy: -165.935141 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -630.805352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405352 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.778 local terms energy: -151.553965 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -626.827294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.827294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427294 (E_RNA) where: Base-Base interactions energy: -355.356 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.548 local terms energy: -157.523115 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -113.400 (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: 178 Temperature: 1.050000 Total energy: -636.601192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.601192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401192 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.130 local terms energy: -145.730417 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -115.200 (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: 178 Temperature: 1.100000 Total energy: -621.006510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.006510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206510 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.074 local terms energy: -149.751537 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: -109.800 (S_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: 178 Temperature: 1.150000 Total energy: -616.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869578 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -154.170 Base-Backbone interact. energy: -1.162 local terms energy: -137.900072 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -574.374702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.174702 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -134.110 Base-Backbone interact. energy: 0.202 local terms energy: -132.369262 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -596.722772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522772 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.053 local terms energy: -136.065951 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -555.433430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.833430 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.217 local terms energy: -122.427441 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -557.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.940173 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -130.872 Base-Backbone interact. energy: -1.653 local terms energy: -129.381928 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -656.327864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.127864 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.350 local terms energy: -161.407709 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -637.969593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.969593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769593 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.283 local terms energy: -151.302769 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -622.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.137252 (E_RNA) where: Base-Base interactions energy: -350.881 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.849 local terms energy: -155.406552 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -623.515288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.515288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115288 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.945 local terms energy: -149.167515 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -601.121669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.121669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721669 (E_RNA) where: Base-Base interactions energy: -343.778 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.030 local terms energy: -143.913449 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -605.388057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988057 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.478 local terms energy: -134.858373 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -608.642770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242770 (E_RNA) where: Base-Base interactions energy: -354.977 where: short stacking energy: -142.669 Base-Backbone interact. energy: 0.430 local terms energy: -140.695826 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -557.528724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.128724 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.720 local terms energy: -116.840953 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -579.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455010 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.889 local terms energy: -136.849302 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -566.937460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137460 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.122 local terms energy: -122.171647 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -647.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256949 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.280 local terms energy: -166.836607 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -637.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.302588 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -145.673 Base-Backbone interact. energy: -1.103 local terms energy: -152.011216 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -647.617202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.617202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417202 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.216 local terms energy: -148.707324 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -612.416681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.416681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.016681 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.001 local terms energy: -145.547605 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -594.276137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076137 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -135.927 Base-Backbone interact. energy: -0.103 local terms energy: -142.461699 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -596.487196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.487196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087196 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.099 local terms energy: -139.567761 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -591.027822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427822 (E_RNA) where: Base-Base interactions energy: -336.216 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.713 local terms energy: -142.498732 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.723820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.323820 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -135.824 Base-Backbone interact. energy: 0.022 local terms energy: -141.714010 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -572.212545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612545 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.062 local terms energy: -137.806499 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -567.633909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.033909 (E_RNA) where: Base-Base interactions energy: -326.574 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.222 local terms energy: -129.237536 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -655.859096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659096 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.162 local terms energy: -165.630361 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -641.079406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.079406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879406 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.004 local terms energy: -166.334235 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -625.940939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.940939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540939 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.233 local terms energy: -153.854552 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -598.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.397553 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.808 local terms energy: -123.529324 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -617.368475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168475 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.969 local terms energy: -143.054983 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -593.920489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320489 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -145.851 Base-Backbone interact. energy: 0.380 local terms energy: -145.362627 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -582.303317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103317 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.004 local terms energy: -134.756973 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -577.554880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.154880 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.099 local terms energy: -140.721744 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -554.921258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.721258 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -129.296 Base-Backbone interact. energy: 1.802 local terms energy: -131.030099 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -575.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.542191 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.826 local terms energy: -126.834045 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -655.158257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.158257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958257 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.218 local terms energy: -165.028911 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -643.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.115660 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.238 local terms energy: -162.951993 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -613.018147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618147 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -142.671 Base-Backbone interact. energy: -1.249 local terms energy: -145.320428 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -611.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.487163 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.339 local terms energy: -132.955524 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -604.745139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545139 (E_RNA) where: Base-Base interactions energy: -345.591 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.171 local terms energy: -143.783199 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -600.262398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662398 (E_RNA) where: Base-Base interactions energy: -341.992 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.941 local terms energy: -145.729731 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -111.600 (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: 182 Temperature: 1.200000 Total energy: -583.012359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412359 (E_RNA) where: Base-Base interactions energy: -337.775 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.414 local terms energy: -133.223097 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -580.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.557481 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.568 local terms energy: -150.932997 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -558.892545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.692545 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -128.810 Base-Backbone interact. energy: -1.292 local terms energy: -131.075864 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -563.276023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.076023 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.712 local terms energy: -125.149725 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -660.381575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.381575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181575 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.011 local terms energy: -163.965360 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -649.114087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.114087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914087 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.022 local terms energy: -163.420752 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -623.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.909896 (E_RNA) where: Base-Base interactions energy: -362.784 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.633 local terms energy: -144.492796 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -618.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546280 (E_RNA) where: Base-Base interactions energy: -355.100 where: short stacking energy: -148.334 Base-Backbone interact. energy: 0.075 local terms energy: -148.521420 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -595.016479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816479 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.083 local terms energy: -124.127369 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -596.670297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470297 (E_RNA) where: Base-Base interactions energy: -356.229 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.317 local terms energy: -124.924957 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -595.801857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401857 (E_RNA) where: Base-Base interactions energy: -338.159 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.372 local terms energy: -143.871207 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -567.263992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263992 (E_RNA) where: Base-Base interactions energy: -315.998 where: short stacking energy: -127.051 Base-Backbone interact. energy: 0.417 local terms energy: -144.835217 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -582.395130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395130 (E_RNA) where: Base-Base interactions energy: -337.428 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.667 local terms energy: -136.300438 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -555.222274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622274 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.223 local terms energy: -132.646082 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -658.815592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.815592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415592 (E_RNA) where: Base-Base interactions energy: -380.029 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.616 local terms energy: -164.770690 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -643.344695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.344695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144695 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.942 local terms energy: -166.932301 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -632.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880790 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.501367 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -604.112388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712388 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -140.786 Base-Backbone interact. energy: -1.278 local terms energy: -138.546412 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -601.690252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.490252 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.107 local terms energy: -150.152056 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -599.317326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.117326 (E_RNA) where: Base-Base interactions energy: -346.397 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.675 local terms energy: -137.154389 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -589.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.664753 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -128.860 Base-Backbone interact. energy: 0.150 local terms energy: -150.263458 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -594.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941564 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -138.939 Base-Backbone interact. energy: -1.391 local terms energy: -133.969518 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -593.711688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311688 (E_RNA) where: Base-Base interactions energy: -326.744 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.024 local terms energy: -153.543474 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -113.400 (S_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: 184 Temperature: 1.350000 Total energy: -566.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872434 (E_RNA) where: Base-Base interactions energy: -326.979 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.266 local terms energy: -132.627445 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -652.996243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.996243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596243 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.123 local terms energy: -164.839711 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -642.740254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.740254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540254 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -160.905 Base-Backbone interact. energy: 0.323 local terms energy: -152.257540 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -630.911830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.911830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711830 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.295 local terms energy: -158.492181 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -607.982390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782390 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.420 local terms energy: -149.325422 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -115.200 (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: 185 Temperature: 1.100000 Total energy: -605.123421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.923421 (E_RNA) where: Base-Base interactions energy: -346.202 where: short stacking energy: -136.602 Base-Backbone interact. energy: -1.122 local terms energy: -142.598940 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -600.959221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759221 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.137 local terms energy: -132.989466 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -577.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623512 (E_RNA) where: Base-Base interactions energy: -321.698 where: short stacking energy: -134.005 Base-Backbone interact. energy: -0.310 local terms energy: -145.870188 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -591.665719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265719 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.284 local terms energy: -151.233821 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -570.164823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764823 (E_RNA) where: Base-Base interactions energy: -323.670 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.174 local terms energy: -133.219783 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -577.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239245 (E_RNA) where: Base-Base interactions energy: -316.902 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.332 local terms energy: -147.005344 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -644.597246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.597246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397246 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -151.072 Base-Backbone interact. energy: -1.191 local terms energy: -159.201724 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -115.200 (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: 186 Temperature: 0.950000 Total energy: -643.552957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.552957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152957 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.148 local terms energy: -157.733227 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -620.527910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.527910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.327910 (E_RNA) where: Base-Base interactions energy: -353.740 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.353 local terms energy: -151.235671 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -607.260352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060352 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.316 local terms energy: -149.929185 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -613.542484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742484 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.094 local terms energy: -147.720878 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -579.164246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.964246 (E_RNA) where: Base-Base interactions energy: -332.152 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.286 local terms energy: -131.526779 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -586.308183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108183 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -142.113 Base-Backbone interact. energy: 0.178 local terms energy: -134.965970 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -565.073301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.273301 (E_RNA) where: Base-Base interactions energy: -323.522 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.551 local terms energy: -133.145082 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -564.113103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.713103 (E_RNA) where: Base-Base interactions energy: -309.696 where: short stacking energy: -126.890 Base-Backbone interact. energy: -1.016 local terms energy: -140.000584 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: -113.400 (S_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: 186 Temperature: 1.350000 Total energy: -555.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300736 (E_RNA) where: Base-Base interactions energy: -314.520 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.110 local terms energy: -127.670023 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -644.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857385 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.832 local terms energy: -159.346394 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: -115.200 (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: 187 Temperature: 0.950000 Total energy: -632.817082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.417082 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.218 local terms energy: -156.268185 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -628.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701555 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.199 local terms energy: -148.945355 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -618.632872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.632872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432872 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.639 local terms energy: -136.986048 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -609.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.806678 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.914 local terms energy: -146.924266 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -598.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.526184 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.973 local terms energy: -138.582899 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -578.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636840 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.084 local terms energy: -121.445573 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -582.934431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734431 (E_RNA) where: Base-Base interactions energy: -333.859 where: short stacking energy: -145.381 Base-Backbone interact. energy: 1.098 local terms energy: -134.973029 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -575.581625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981625 (E_RNA) where: Base-Base interactions energy: -321.502 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.312 local terms energy: -143.494732 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -565.013023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613023 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.182 local terms energy: -135.962265 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -647.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907452 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.035 local terms energy: -154.991562 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -115.200 (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: 188 Temperature: 0.950000 Total energy: -637.050786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.050786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650786 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -158.711 Base-Backbone interact. energy: -1.468 local terms energy: -155.386944 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -634.247376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.247376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.047376 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -149.797 Base-Backbone interact. energy: 1.496 local terms energy: -154.589509 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -611.635621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.635621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235621 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.131 local terms energy: -138.048220 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -588.092337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.892337 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.329 local terms energy: -143.255573 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -588.735544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.535544 (E_RNA) where: Base-Base interactions energy: -342.689 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.226 local terms energy: -130.620706 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -589.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676875 (E_RNA) where: Base-Base interactions energy: -338.653 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.377 local terms energy: -135.647120 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -566.860338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260338 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.181 local terms energy: -132.044622 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -583.594879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394879 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -141.179 Base-Backbone interact. energy: 1.381 local terms energy: -130.123746 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -559.382074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.782074 (E_RNA) where: Base-Base interactions energy: -327.008 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.836 local terms energy: -120.118388 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -660.625965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.625965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425965 (E_RNA) where: Base-Base interactions energy: -379.646 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.003 local terms energy: -165.776934 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -638.979017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.979017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579017 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.313 local terms energy: -167.791174 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -630.225174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.225174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025174 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.025 local terms energy: -160.659387 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -631.044736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.044736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.844736 (E_RNA) where: Base-Base interactions energy: -362.275 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.733 local terms energy: -152.836369 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -613.340107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.140107 (E_RNA) where: Base-Base interactions energy: -344.298 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.279 local terms energy: -153.563312 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -595.371106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.771106 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.752 local terms energy: -140.798313 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -601.751038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351038 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.921 local terms energy: -139.452013 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -572.308878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.108878 (E_RNA) where: Base-Base interactions energy: -327.970 where: short stacking energy: -140.428 Base-Backbone interact. energy: -1.175 local terms energy: -127.963802 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -527.086295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.686295 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.499 local terms energy: -129.081609 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: -104.400 (S_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: 189 Temperature: 1.350000 Total energy: -556.814120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614120 (E_RNA) where: Base-Base interactions energy: -319.356 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.156 local terms energy: -131.101756 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -662.519703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.519703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319703 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.258 local terms energy: -158.688802 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -642.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353808 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.018 local terms energy: -155.015736 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -635.960057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760057 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.418 local terms energy: -150.567901 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -625.333241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133241 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.805 local terms energy: -146.295461 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -621.282016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.282016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082016 (E_RNA) where: Base-Base interactions energy: -342.891 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.268 local terms energy: -162.923116 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -582.780934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580934 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -135.194 Base-Backbone interact. energy: -1.049 local terms energy: -132.384411 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -607.069078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.069078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869078 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -137.488 Base-Backbone interact. energy: -1.564 local terms energy: -152.073951 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -560.379414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.179414 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.497 local terms energy: -134.055425 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -574.546692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146692 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -135.143 Base-Backbone interact. energy: 0.242 local terms energy: -151.140463 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -530.267536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867536 (E_RNA) where: Base-Base interactions energy: -294.821 where: short stacking energy: -114.752 Base-Backbone interact. energy: 0.792 local terms energy: -122.839260 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -637.356357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.356357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956357 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.493 local terms energy: -162.895190 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -627.879439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.879439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.079439 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.007 local terms energy: -152.154933 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -640.051892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.051892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651892 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.563 local terms energy: -163.896233 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -628.653470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.653470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.253470 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.639 local terms energy: -153.841145 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -599.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.444936 (E_RNA) where: Base-Base interactions energy: -347.645 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.919 local terms energy: -139.718557 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: -113.400 (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: 191 Temperature: 1.150000 Total energy: -586.837477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.237477 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.187 local terms energy: -143.646774 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -591.769902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.569902 (E_RNA) where: Base-Base interactions energy: -340.917 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.143 local terms energy: -135.510321 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -583.554760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154760 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -138.412 Base-Backbone interact. energy: 0.850 local terms energy: -153.188488 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -558.623683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223683 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.311 local terms energy: -116.750150 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -533.776488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.976488 (E_RNA) where: Base-Base interactions energy: -302.533 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.705 local terms energy: -120.738631 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: -109.800 (S_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: -641.987260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787260 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.224 local terms energy: -159.596144 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -638.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336018 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.693 local terms energy: -157.461257 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -629.658105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.658105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.258105 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.002 local terms energy: -154.406521 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -633.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772233 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.406 local terms energy: -159.559219 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -601.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.321937 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.031 local terms energy: -137.224191 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: -115.200 (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: 192 Temperature: 1.150000 Total energy: -604.466811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.466811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.466811 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.108 local terms energy: -148.741865 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -108.000 (S_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: 192 Temperature: 1.200000 Total energy: -570.175793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.775793 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.568 local terms energy: -126.867292 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -583.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600387 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.125 local terms energy: -141.079085 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -569.830258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.830258 (E_RNA) where: Base-Base interactions energy: -325.785 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.497 local terms energy: -135.548314 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -561.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845127 (E_RNA) where: Base-Base interactions energy: -324.553 where: short stacking energy: -128.837 Base-Backbone interact. energy: 1.030 local terms energy: -124.322692 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -645.641173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.641173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241173 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.213 local terms energy: -158.737727 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -633.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164284 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -153.096 Base-Backbone interact. energy: 0.011 local terms energy: -156.562969 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -111.600 (S_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: 193 Temperature: 1.000000 Total energy: -642.215233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.215233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.815233 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.004 local terms energy: -152.561697 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -628.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170098 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -155.419 Base-Backbone interact. energy: -1.404 local terms energy: -154.597268 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -614.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838768 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.449 local terms energy: -148.352542 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -115.200 (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: 193 Temperature: 1.150000 Total energy: -595.463259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263259 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.019 local terms energy: -138.803021 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -564.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.289799 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.170 local terms energy: -137.643731 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -572.390549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990549 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.328 local terms energy: -138.887048 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -566.812482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212482 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.522 local terms energy: -129.022946 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -539.667853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067853 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -115.041 Base-Backbone interact. energy: 1.097 local terms energy: -122.712032 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -658.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528855 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.046 local terms energy: -167.202220 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -635.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993976 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.697 local terms energy: -160.634850 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: -115.200 (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: 194 Temperature: 1.000000 Total energy: -634.115624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.115624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315624 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -154.281 Base-Backbone interact. energy: 1.437 local terms energy: -166.084509 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: -109.800 (S_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: 194 Temperature: 1.050000 Total energy: -623.991199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.991199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591199 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.376 local terms energy: -152.001321 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -608.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353327 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -140.006 Base-Backbone interact. energy: -1.006 local terms energy: -156.797501 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -113.400 (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: 194 Temperature: 1.150000 Total energy: -593.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258899 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.189 local terms energy: -146.601458 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -571.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155387 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.560 local terms energy: -138.291527 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -572.993479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.393479 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -127.546 Base-Backbone interact. energy: 0.105 local terms energy: -139.418139 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -561.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.231062 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.187 local terms energy: -129.231611 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -560.708392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.308392 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.122 local terms energy: -126.153477 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -644.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696694 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.561 local terms energy: -154.362262 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -644.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944308 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.309 local terms energy: -160.833571 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -627.995370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.995370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795370 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.229 local terms energy: -161.768852 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -627.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.748340 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -142.225 Base-Backbone interact. energy: -1.322 local terms energy: -152.464747 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -602.868095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.468095 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.071 local terms energy: -145.450951 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -113.400 (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: 195 Temperature: 1.150000 Total energy: -593.113393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913393 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.249 local terms energy: -137.530561 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -588.907656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.707656 (E_RNA) where: Base-Base interactions energy: -327.383 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.089 local terms energy: -146.235438 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -577.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482871 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -133.090 Base-Backbone interact. energy: -1.132 local terms energy: -122.249785 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -543.660926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060926 (E_RNA) where: Base-Base interactions energy: -322.421 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.657 local terms energy: -108.983835 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -558.465740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.265740 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.154 local terms energy: -129.060805 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -645.045962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.045962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845962 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.603 local terms energy: -157.324336 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -636.916235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.916235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516235 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.240 local terms energy: -159.848865 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -641.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032653 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.127 local terms energy: -153.458473 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -628.272953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.272953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.072953 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.247 local terms energy: -155.153368 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -592.585133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.385133 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.171 local terms energy: -138.067927 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -115.200 (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: 196 Temperature: 1.150000 Total energy: -599.681458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281458 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -141.387 Base-Backbone interact. energy: 0.317 local terms energy: -142.479059 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: -113.400 (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: 196 Temperature: 1.200000 Total energy: -583.192877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992877 (E_RNA) where: Base-Base interactions energy: -333.036 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.164 local terms energy: -134.793165 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -584.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.597058 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.603 local terms energy: -142.812794 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -567.930737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.330737 (E_RNA) where: Base-Base interactions energy: -320.355 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.537 local terms energy: -135.439455 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -543.245087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.045087 (E_RNA) where: Base-Base interactions energy: -312.268 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.293 local terms energy: -115.483806 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -645.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.563669 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.419 local terms energy: -164.232977 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -115.200 (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: 197 Temperature: 0.950000 Total energy: -645.351816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.351816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951816 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.163 local terms energy: -152.782753 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -617.795454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.795454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995454 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.005 local terms energy: -153.981346 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -109.800 (S_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: 197 Temperature: 1.050000 Total energy: -603.802450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602450 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.537 local terms energy: -145.474462 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -598.772670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572670 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.080 local terms energy: -142.607902 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -603.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164349 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -133.995 Base-Backbone interact. energy: 0.025 local terms energy: -143.651414 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -581.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875622 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.003 local terms energy: -137.086469 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -569.350435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.950435 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.177 local terms energy: -132.735038 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -570.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.782705 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.630 local terms energy: -139.945652 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -551.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.226414 (E_RNA) where: Base-Base interactions energy: -306.418 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.831 local terms energy: -130.976706 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -647.505960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.505960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305960 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.001 local terms energy: -165.178706 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -645.446717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.446717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846717 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.583 local terms energy: -156.565938 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: -111.600 (S_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: 198 Temperature: 1.000000 Total energy: -616.171355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.171355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971355 (E_RNA) where: Base-Base interactions energy: -349.594 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.395 local terms energy: -150.982001 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -632.224164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.224164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824164 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.004 local terms energy: -142.526513 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -584.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.813109 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.508 local terms energy: -132.966942 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -577.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194794 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.700 local terms energy: -133.143762 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -590.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473068 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.123 local terms energy: -136.838545 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -590.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.558692 (E_RNA) where: Base-Base interactions energy: -348.442 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.847 local terms energy: -126.269332 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -553.112552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.712552 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.815 local terms energy: -129.278328 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: -113.400 (S_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: 198 Temperature: 1.350000 Total energy: -554.460368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.060368 (E_RNA) where: Base-Base interactions energy: -317.496 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.217 local terms energy: -123.347728 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -638.404372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.404372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004372 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.003 local terms energy: -160.670877 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -635.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784081 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.517 local terms energy: -161.953919 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -620.167392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.167392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967392 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.111 local terms energy: -141.774330 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -629.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448830 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.397 local terms energy: -153.984109 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -604.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.343577 (E_RNA) where: Base-Base interactions energy: -345.307 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.161 local terms energy: -145.875138 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -606.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140016 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.710 local terms energy: -145.431091 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.795021 (E_RNA) where: Base-Base interactions energy: -321.975 where: short stacking energy: -131.808 Base-Backbone interact. energy: -1.079 local terms energy: -130.433090 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -595.707428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307428 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.058 local terms energy: -136.270575 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -569.832994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.232994 (E_RNA) where: Base-Base interactions energy: -319.099 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.846 local terms energy: -138.287905 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -541.357873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.757873 (E_RNA) where: Base-Base interactions energy: -309.417 where: short stacking energy: -123.225 Base-Backbone interact. energy: -1.314 local terms energy: -119.245672 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -641.292179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.292179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092179 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.333 local terms energy: -158.287115 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -642.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.598868 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.436 local terms energy: -153.792565 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: -115.200 (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: 200 Temperature: 1.000000 Total energy: -617.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375893 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.163 local terms energy: -143.662740 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -616.857037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.857037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.657037 (E_RNA) where: Base-Base interactions energy: -345.568 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.137 local terms energy: -155.952314 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -595.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.776233 (E_RNA) where: Base-Base interactions energy: -346.774 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.263 local terms energy: -133.739189 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -600.749115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549115 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.041 local terms energy: -133.325093 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -579.585025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.185025 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.227 local terms energy: -140.299119 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -559.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.485278 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.229 local terms energy: -134.420639 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -570.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.137965 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.517 local terms energy: -139.530439 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -567.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.110466 (E_RNA) where: Base-Base interactions energy: -328.128 where: short stacking energy: -129.717 Base-Backbone interact. energy: 1.219 local terms energy: -128.191080 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -651.935462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.935462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535462 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.258 local terms energy: -159.059941 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -643.373701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773701 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.200 local terms energy: -162.591057 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -111.600 (S_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: 201 Temperature: 1.000000 Total energy: -634.649370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.649370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449370 (E_RNA) where: Base-Base interactions energy: -370.098 where: short stacking energy: -142.902 Base-Backbone interact. energy: -1.724 local terms energy: -147.626645 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -627.074848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.074848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.674848 (E_RNA) where: Base-Base interactions energy: -364.321 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.581 local terms energy: -148.773163 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -612.166514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966514 (E_RNA) where: Base-Base interactions energy: -348.575 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.612 local terms energy: -147.780018 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: -115.200 (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: 201 Temperature: 1.150000 Total energy: -591.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434862 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.765 local terms energy: -146.493782 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -582.952134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752134 (E_RNA) where: Base-Base interactions energy: -332.869 where: short stacking energy: -142.982 Base-Backbone interact. energy: -1.148 local terms energy: -133.972100 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -601.674980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474980 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.637 local terms energy: -133.662328 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -560.481632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.881632 (E_RNA) where: Base-Base interactions energy: -328.004 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.186 local terms energy: -121.427276 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -561.612841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.212841 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -125.458 Base-Backbone interact. energy: -1.052 local terms energy: -132.683016 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -642.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.242618 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.384 local terms energy: -164.082976 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -115.200 (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: 202 Temperature: 0.950000 Total energy: -643.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570109 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.085 local terms energy: -161.878360 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -643.289852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.289852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089852 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.160 local terms energy: -162.112543 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -621.940834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.940834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.740834 (E_RNA) where: Base-Base interactions energy: -352.440 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.748 local terms energy: -153.552608 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -594.873228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473228 (E_RNA) where: Base-Base interactions energy: -335.850 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.057 local terms energy: -145.565600 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -601.546866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946866 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.173 local terms energy: -140.423656 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -591.121817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921817 (E_RNA) where: Base-Base interactions energy: -344.185 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.549 local terms energy: -131.188329 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -579.563200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963200 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.108 local terms energy: -131.803262 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -574.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.545178 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.330 local terms energy: -137.383581 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -558.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.038308 (E_RNA) where: Base-Base interactions energy: -329.256 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.754 local terms energy: -124.003620 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -650.922804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.922804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722804 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -158.554 Base-Backbone interact. energy: -1.419 local terms energy: -159.532845 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -644.907270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.907270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707270 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.741 local terms energy: -168.625398 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -638.832515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.832515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632515 (E_RNA) where: Base-Base interactions energy: -365.607 where: short stacking energy: -149.548 Base-Backbone interact. energy: -1.656 local terms energy: -156.369614 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -610.028731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.028731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.628731 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.008 local terms energy: -151.633691 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: -113.400 (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: 203 Temperature: 1.100000 Total energy: -598.783464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583464 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.351 local terms energy: -139.607710 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -604.275942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875942 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.791 local terms energy: -146.631689 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -590.605228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205228 (E_RNA) where: Base-Base interactions energy: -341.400 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.446 local terms energy: -135.358672 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -586.392500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.192500 (E_RNA) where: Base-Base interactions energy: -347.701 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.608 local terms energy: -122.930418 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -567.765304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.365304 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -128.511 Base-Backbone interact. energy: -1.281 local terms energy: -121.765798 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -553.994369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.394369 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.220 local terms energy: -123.020908 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -645.267850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.267850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.867850 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.407 local terms energy: -154.611103 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -639.242221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842221 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.946 local terms energy: -153.372301 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -631.580749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.580749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.380749 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.629689 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -599.263392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063392 (E_RNA) where: Base-Base interactions energy: -325.199 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.778 local terms energy: -158.086300 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -614.010161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.010161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410161 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.026 local terms energy: -148.815694 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -596.308733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708733 (E_RNA) where: Base-Base interactions energy: -345.496 where: short stacking energy: -147.191 Base-Backbone interact. energy: 1.664 local terms energy: -140.877087 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: -111.600 (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: 204 Temperature: 1.200000 Total energy: -587.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.813891 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -131.313 Base-Backbone interact. energy: -1.130 local terms energy: -136.766748 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -579.370653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170653 (E_RNA) where: Base-Base interactions energy: -332.606 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.126 local terms energy: -131.438878 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -561.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.074123 (E_RNA) where: Base-Base interactions energy: -323.141 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.297 local terms energy: -126.636449 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -565.023462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623462 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.689 local terms energy: -121.249670 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -646.009839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.009839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609839 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.683 local terms energy: -159.859718 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -620.194704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.194704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.994704 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.234 local terms energy: -160.498733 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: -115.200 (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: 205 Temperature: 1.000000 Total energy: -620.215028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.215028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.815028 (E_RNA) where: Base-Base interactions energy: -357.562 where: short stacking energy: -154.288 Base-Backbone interact. energy: 0.085 local terms energy: -149.337418 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -612.111043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.711043 (E_RNA) where: Base-Base interactions energy: -350.182 where: short stacking energy: -145.651 Base-Backbone interact. energy: -2.100 local terms energy: -146.977691 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -606.469316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269316 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -141.931 Base-Backbone interact. energy: 0.410 local terms energy: -148.981330 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -603.695817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.095817 (E_RNA) where: Base-Base interactions energy: -348.213 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.038 local terms energy: -143.845310 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: -111.600 (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: 205 Temperature: 1.200000 Total energy: -582.231383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.031383 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.133 local terms energy: -131.218807 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -589.275531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.475531 (E_RNA) where: Base-Base interactions energy: -331.212 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.392 local terms energy: -147.871443 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -579.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888092 (E_RNA) where: Base-Base interactions energy: -329.189 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.123 local terms energy: -134.576537 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -556.252261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.652261 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.033 local terms energy: -121.824569 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -656.168110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.168110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968110 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.521 local terms energy: -155.885554 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -615.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630939 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.544 local terms energy: -145.885989 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -635.975372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.575372 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -154.336 Base-Backbone interact. energy: -1.121 local terms energy: -152.727039 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -619.356476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.356476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156476 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -138.892 Base-Backbone interact. energy: -0.306 local terms energy: -153.526464 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -594.874013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674013 (E_RNA) where: Base-Base interactions energy: -333.999 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.021 local terms energy: -145.654237 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: -115.200 (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: 206 Temperature: 1.150000 Total energy: -582.960023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960023 (E_RNA) where: Base-Base interactions energy: -337.139 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.699 local terms energy: -137.122029 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -108.000 (S_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: 206 Temperature: 1.200000 Total energy: -584.815413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.615413 (E_RNA) where: Base-Base interactions energy: -320.449 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.956 local terms energy: -148.210341 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -568.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.664223 (E_RNA) where: Base-Base interactions energy: -314.291 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.606 local terms energy: -141.767956 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -552.207982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.607982 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.399 local terms energy: -121.609381 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -547.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.051533 (E_RNA) where: Base-Base interactions energy: -305.829 where: short stacking energy: -118.617 Base-Backbone interact. energy: -1.001 local terms energy: -131.221639 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: -109.800 (S_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: 207 Temperature: 0.900000 Total energy: -649.517911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.517911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117911 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -161.513 Base-Backbone interact. energy: 0.851 local terms energy: -154.275125 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -635.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338969 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.163 local terms energy: -161.558983 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -621.548308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148308 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -150.415 Base-Backbone interact. energy: -1.796 local terms energy: -149.636105 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -606.911838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511838 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.602 local terms energy: -148.828065 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -601.320323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120323 (E_RNA) where: Base-Base interactions energy: -352.858 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.260 local terms energy: -133.519519 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -606.264894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264894 (E_RNA) where: Base-Base interactions energy: -353.757 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.010 local terms energy: -144.498281 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -591.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.241021 (E_RNA) where: Base-Base interactions energy: -338.366 where: short stacking energy: -132.859 Base-Backbone interact. energy: 1.066 local terms energy: -138.941822 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.406744 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -130.915 Base-Backbone interact. energy: -1.549 local terms energy: -119.361702 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -578.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829510 (E_RNA) where: Base-Base interactions energy: -328.840 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.416 local terms energy: -135.573988 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: -113.400 (S_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: 207 Temperature: 1.350000 Total energy: -553.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.154787 (E_RNA) where: Base-Base interactions energy: -317.658 where: short stacking energy: -132.260 Base-Backbone interact. energy: -1.463 local terms energy: -119.033345 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -649.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.675037 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.024 local terms energy: -164.139493 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -634.843053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.843053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643053 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.522 local terms energy: -151.275161 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -621.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.897928 (E_RNA) where: Base-Base interactions energy: -353.937 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.496 local terms energy: -153.910349 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -614.641965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.041965 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.564 local terms energy: -144.924390 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -111.600 (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: 208 Temperature: 1.100000 Total energy: -615.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582393 (E_RNA) where: Base-Base interactions energy: -352.236 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.640 local terms energy: -151.892480 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -616.316587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.316587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916587 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.413 local terms energy: -149.221924 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -567.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822521 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -128.324 Base-Backbone interact. energy: 1.558 local terms energy: -133.922694 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -581.687295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487295 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.835 local terms energy: -141.149533 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -578.370497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.970497 (E_RNA) where: Base-Base interactions energy: -338.329 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.025 local terms energy: -126.616420 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: -113.400 (S_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: 208 Temperature: 1.350000 Total energy: -541.099284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.099284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699284 (E_RNA) where: Base-Base interactions energy: -288.684 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.100 local terms energy: -138.914979 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -637.779135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.779135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.579135 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.134 local terms energy: -153.855035 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -628.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197746 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.444 local terms energy: -154.733011 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -622.291012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.291012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091012 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.043 local terms energy: -142.807915 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -610.646900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446900 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.013 local terms energy: -161.517603 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -607.177890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977890 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.331 local terms energy: -141.817875 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -585.177052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.777052 (E_RNA) where: Base-Base interactions energy: -338.374 where: short stacking energy: -137.252 Base-Backbone interact. energy: 1.168 local terms energy: -134.571025 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -573.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512166 (E_RNA) where: Base-Base interactions energy: -327.954 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.134 local terms energy: -130.423765 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -589.801785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201785 (E_RNA) where: Base-Base interactions energy: -345.369 where: short stacking energy: -142.233 Base-Backbone interact. energy: 0.855 local terms energy: -134.673145 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -570.557293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957293 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.007 local terms energy: -141.988767 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -548.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.557481 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.852 local terms energy: -111.804677 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -645.741163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141163 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.269 local terms energy: -159.226007 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -645.352100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.352100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152100 (E_RNA) where: Base-Base interactions energy: -368.266 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.141 local terms energy: -161.744620 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: -115.200 (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: 210 Temperature: 1.000000 Total energy: -621.241208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.241208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641208 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.000 local terms energy: -153.974061 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -613.640623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440623 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.911 local terms energy: -146.446865 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -603.987329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587329 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.136 local terms energy: -143.197106 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -594.335668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935668 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.141 local terms energy: -129.441919 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -598.009575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.609575 (E_RNA) where: Base-Base interactions energy: -340.777 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.146 local terms energy: -143.686857 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -580.309873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909873 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.143 local terms energy: -141.396138 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -578.482347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.082347 (E_RNA) where: Base-Base interactions energy: -333.823 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.317 local terms energy: -130.942276 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: -113.400 (S_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: 210 Temperature: 1.350000 Total energy: -548.392583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.192583 (E_RNA) where: Base-Base interactions energy: -316.965 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.170 local terms energy: -116.057390 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -657.866650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666650 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.086 local terms energy: -159.517723 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -644.301559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.301559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101559 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.813 local terms energy: -155.969585 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -627.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.134716 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -152.740 Base-Backbone interact. energy: -1.387 local terms energy: -149.753204 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -613.806541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606541 (E_RNA) where: Base-Base interactions energy: -347.259 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.242 local terms energy: -152.041953 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -612.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.412099 (E_RNA) where: Base-Base interactions energy: -346.863 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.474 local terms energy: -156.521372 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -621.803450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.803450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603450 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -141.634 Base-Backbone interact. energy: -0.518 local terms energy: -149.685306 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -606.882479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.482479 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.710 local terms energy: -150.656673 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -575.923559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.323559 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.010 local terms energy: -141.615915 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -588.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.827834 (E_RNA) where: Base-Base interactions energy: -320.867 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.628 local terms energy: -153.333185 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -113.400 (S_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: 211 Temperature: 1.350000 Total energy: -556.284088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.084088 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.258 local terms energy: -129.683978 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -658.878077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678077 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.251 local terms energy: -161.364820 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -647.517951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.517951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117951 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.159 local terms energy: -166.872273 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -609.080714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.680714 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.468 local terms energy: -140.833336 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -616.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586214 (E_RNA) where: Base-Base interactions energy: -361.672 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.010 local terms energy: -142.904474 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -610.041280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841280 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.544 local terms energy: -139.270644 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -595.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520597 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -146.407 Base-Backbone interact. energy: 0.433 local terms energy: -147.306997 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -597.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369280 (E_RNA) where: Base-Base interactions energy: -344.129 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.541 local terms energy: -139.698782 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -567.486857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.086857 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.450 local terms energy: -121.323144 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -569.636831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.636831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.636831 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.367 local terms energy: -141.257288 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -558.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.580826 (E_RNA) where: Base-Base interactions energy: -324.466 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.323 local terms energy: -120.791668 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -652.536508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.536508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136508 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -156.318 Base-Backbone interact. energy: -1.341 local terms energy: -168.207313 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -639.856857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.856857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456857 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.002 local terms energy: -149.574625 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -626.267837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.267837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.867837 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.248 local terms energy: -160.405636 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -113.400 (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: 213 Temperature: 1.050000 Total energy: -605.412681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.412681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.012681 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.558 local terms energy: -144.551081 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -618.569534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.569534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169534 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.003 local terms energy: -150.186496 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -601.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607496 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.478 local terms energy: -142.185845 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -587.069753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469753 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.262 local terms energy: -139.607976 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -574.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198205 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.102 local terms energy: -131.040228 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -552.671927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471927 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -126.532 Base-Backbone interact. energy: 0.400 local terms energy: -114.466188 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -563.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822151 (E_RNA) where: Base-Base interactions energy: -323.951 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.233 local terms energy: -127.637912 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -643.717256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.717256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117256 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.663 local terms energy: -162.996329 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -641.865099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.265099 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -152.988 Base-Backbone interact. energy: 0.951 local terms energy: -160.657221 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -621.688864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.688864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.488864 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.468 local terms energy: -143.706267 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -622.215434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.215434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015434 (E_RNA) where: Base-Base interactions energy: -353.641 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.538 local terms energy: -153.694620 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -617.198575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.198575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798575 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.002 local terms energy: -155.789845 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -602.061359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.861359 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.012 local terms energy: -132.655926 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -585.331949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131949 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -135.516 Base-Backbone interact. energy: 0.185 local terms energy: -136.338368 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -593.917609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.717609 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.704 local terms energy: -135.174743 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -583.412685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412685 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.008 local terms energy: -137.914616 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -575.668249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.268249 (E_RNA) where: Base-Base interactions energy: -328.866 where: short stacking energy: -130.126 Base-Backbone interact. energy: -2.454 local terms energy: -131.676335 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -653.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432352 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.739 local terms energy: -168.121129 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -644.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129118 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.426 local terms energy: -162.631432 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -615.973276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.973276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.773276 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.819 local terms energy: -142.883591 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -624.377673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177673 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.062 local terms energy: -146.311196 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -611.536988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336988 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -147.041 Base-Backbone interact. energy: 0.455 local terms energy: -141.915087 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -593.685013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.885013 (E_RNA) where: Base-Base interactions energy: -339.626 where: short stacking energy: -129.867 Base-Backbone interact. energy: 1.018 local terms energy: -145.413732 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -573.735627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.335627 (E_RNA) where: Base-Base interactions energy: -327.229 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.320 local terms energy: -132.786783 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -577.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.691582 (E_RNA) where: Base-Base interactions energy: -331.981 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.106 local terms energy: -130.694030 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -568.751218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.551218 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.403 local terms energy: -126.714909 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -562.634902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.634902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.434902 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -141.361 Base-Backbone interact. energy: 0.097 local terms energy: -121.618963 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -658.593225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.593225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393225 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.124 local terms energy: -168.906519 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -640.760451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.760451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560451 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -151.145 Base-Backbone interact. energy: 3.788 local terms energy: -163.848457 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -639.372342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972342 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.176 local terms energy: -152.761858 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -624.600779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.400779 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.387 local terms energy: -155.544668 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -608.412953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212953 (E_RNA) where: Base-Base interactions energy: -348.211 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.144 local terms energy: -144.857376 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -600.976853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.776853 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.797 local terms energy: -143.746617 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -577.379653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.979653 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.655 local terms energy: -134.167083 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -580.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771672 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.009 local terms energy: -139.369282 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -563.980647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.580647 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.243 local terms energy: -136.928521 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: -113.400 (S_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: -560.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.073218 (E_RNA) where: Base-Base interactions energy: -315.776 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.126 local terms energy: -135.171115 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -649.335639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.335639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135639 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.170 local terms energy: -162.196905 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -626.693362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.693362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.293362 (E_RNA) where: Base-Base interactions energy: -355.880 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.039 local terms energy: -158.566830 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -644.354322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.354322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.154322 (E_RNA) where: Base-Base interactions energy: -353.977 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.105 local terms energy: -175.071688 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -610.155375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955375 (E_RNA) where: Base-Base interactions energy: -356.430 where: short stacking energy: -144.971 Base-Backbone interact. energy: 0.862 local terms energy: -139.628728 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -615.960709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.960709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760709 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.202 local terms energy: -138.072175 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -603.631670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231670 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.217 local terms energy: -153.779872 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -579.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.447534 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.183 local terms energy: -130.833098 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -590.803601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403601 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.273 local terms energy: -133.341665 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -556.932994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.132994 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.021 local terms energy: -126.343827 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -549.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085762 (E_RNA) where: Base-Base interactions energy: -310.454 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.187 local terms energy: -125.444539 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -660.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847283 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.309 local terms energy: -170.105852 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -622.886119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.886119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286119 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.946 local terms energy: -149.526535 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -111.600 (S_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: 218 Temperature: 1.000000 Total energy: -621.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570006 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -144.379 Base-Backbone interact. energy: -1.188 local terms energy: -135.826247 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -624.878150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.878150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.478150 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.002 local terms energy: -154.621139 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -612.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194821 (E_RNA) where: Base-Base interactions energy: -344.366 where: short stacking energy: -145.407 Base-Backbone interact. energy: 0.409 local terms energy: -155.238037 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -607.273083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673083 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.006 local terms energy: -133.250830 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -578.139430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.139430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.939430 (E_RNA) where: Base-Base interactions energy: -334.310 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.399 local terms energy: -128.230885 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -595.511438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.911438 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -140.758 Base-Backbone interact. energy: 2.967 local terms energy: -151.941676 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -563.337772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137772 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -131.339 Base-Backbone interact. energy: -1.118 local terms energy: -130.817923 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -566.668122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068122 (E_RNA) where: Base-Base interactions energy: -322.445 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.617 local terms energy: -132.006767 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -654.149431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749431 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.593 local terms energy: -171.804408 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -635.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.789013 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -150.455 Base-Backbone interact. energy: -1.137 local terms energy: -151.515404 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -618.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938615 (E_RNA) where: Base-Base interactions energy: -364.761 where: short stacking energy: -145.825 Base-Backbone interact. energy: 0.402 local terms energy: -141.725051 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -630.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745116 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.576 local terms energy: -157.239553 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -623.266228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.266228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066228 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.949 local terms energy: -156.730048 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -593.146158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.746158 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.712 local terms energy: -141.075724 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -593.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.001506 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -145.530 Base-Backbone interact. energy: -1.007 local terms energy: -140.048623 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -575.908554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108554 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.965 local terms energy: -142.680561 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -574.938409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338409 (E_RNA) where: Base-Base interactions energy: -317.578 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.082 local terms energy: -145.678741 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -567.651813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.251813 (E_RNA) where: Base-Base interactions energy: -330.384 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.867 local terms energy: -123.000766 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -627.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586507 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -149.824 Base-Backbone interact. energy: -1.156 local terms energy: -161.359011 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -640.697900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.697900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497900 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.453 local terms energy: -157.313044 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -622.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942184 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -148.389 Base-Backbone interact. energy: 1.593 local terms energy: -146.798086 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -609.851475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451475 (E_RNA) where: Base-Base interactions energy: -348.876 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.498 local terms energy: -147.731422 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -614.395671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.195671 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.226 local terms energy: -149.257420 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -589.489651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.289651 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.005 local terms energy: -146.880978 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -592.740171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.140171 (E_RNA) where: Base-Base interactions energy: -336.242 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.103 local terms energy: -144.796038 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -111.600 (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: 220 Temperature: 1.250000 Total energy: -579.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.457917 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -143.727 Base-Backbone interact. energy: 1.219 local terms energy: -124.143611 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -581.390080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.990080 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.120 local terms energy: -133.327835 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -113.400 (S_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: 220 Temperature: 1.350000 Total energy: -563.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.278513 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.101 local terms energy: -138.589360 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -641.348744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.148744 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.281 local terms energy: -152.732167 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -652.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943567 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.042 local terms energy: -166.523229 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -624.311022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.311022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911022 (E_RNA) where: Base-Base interactions energy: -351.386 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.042 local terms energy: -159.482556 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -629.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093525 (E_RNA) where: Base-Base interactions energy: -354.547 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.112 local terms energy: -159.590104 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -594.520008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.520008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320008 (E_RNA) where: Base-Base interactions energy: -336.060 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.006 local terms energy: -143.254334 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -589.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324118 (E_RNA) where: Base-Base interactions energy: -346.712 where: short stacking energy: -138.584 Base-Backbone interact. energy: -1.207 local terms energy: -126.405335 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -603.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737018 (E_RNA) where: Base-Base interactions energy: -336.241 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.381 local terms energy: -152.115685 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -588.202624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602624 (E_RNA) where: Base-Base interactions energy: -334.930 where: short stacking energy: -137.770 Base-Backbone interact. energy: 0.178 local terms energy: -141.850754 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -554.515313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915313 (E_RNA) where: Base-Base interactions energy: -311.808 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.078 local terms energy: -131.029000 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -565.301145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.901145 (E_RNA) where: Base-Base interactions energy: -311.948 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.064 local terms energy: -139.889129 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -650.617220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.617220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217220 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.214 local terms energy: -160.886959 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -629.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457177 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -153.408 Base-Backbone interact. energy: 2.490 local terms energy: -155.714111 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -620.519326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119326 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.475 local terms energy: -156.994602 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -625.515226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.515226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915226 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.038 local terms energy: -152.965147 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -111.600 (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: 222 Temperature: 1.100000 Total energy: -607.133280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.933280 (E_RNA) where: Base-Base interactions energy: -350.589 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.001 local terms energy: -142.699385 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -595.783555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583555 (E_RNA) where: Base-Base interactions energy: -354.041 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.213 local terms energy: -126.329283 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -594.181443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781443 (E_RNA) where: Base-Base interactions energy: -330.563 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.164 local terms energy: -150.054710 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -578.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471293 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.013 local terms energy: -124.901868 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -570.303153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103153 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.310 local terms energy: -125.272918 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -556.121992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721992 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.574 local terms energy: -126.834784 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -664.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914456 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -156.306 Base-Backbone interact. energy: -1.058 local terms energy: -170.317103 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -632.396186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.396186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996186 (E_RNA) where: Base-Base interactions energy: -363.948 where: short stacking energy: -157.138 Base-Backbone interact. energy: -1.377 local terms energy: -153.671191 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -633.730298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.730298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330298 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -152.239 Base-Backbone interact. energy: -1.400 local terms energy: -159.498283 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -615.696764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.696764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496764 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.482 local terms energy: -138.833434 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.285460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285460 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.243 local terms energy: -137.718258 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -606.466831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066831 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.732 local terms energy: -140.574701 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -113.400 (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: 223 Temperature: 1.200000 Total energy: -596.551122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351122 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -137.673 Base-Backbone interact. energy: 1.242 local terms energy: -143.754149 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -570.713679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513679 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.238 local terms energy: -118.961760 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -573.946840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946840 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.378 local terms energy: -131.537562 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -558.241822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.041822 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -131.849 Base-Backbone interact. energy: -0.300 local terms energy: -127.101250 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -663.050719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.050719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850719 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.137 local terms energy: -164.528000 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -639.465958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.465958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.265958 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -157.096 Base-Backbone interact. energy: 0.317 local terms energy: -152.243530 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -631.941620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.941620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.741620 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.379 local terms energy: -153.868717 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -603.002807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802807 (E_RNA) where: Base-Base interactions energy: -349.509 where: short stacking energy: -144.967 Base-Backbone interact. energy: 1.681 local terms energy: -139.975237 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -598.022124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822124 (E_RNA) where: Base-Base interactions energy: -332.428 where: short stacking energy: -139.472 Base-Backbone interact. energy: -1.494 local terms energy: -148.900859 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -597.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232458 (E_RNA) where: Base-Base interactions energy: -340.481 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.069 local terms energy: -141.682502 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -589.276690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076690 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.207 local terms energy: -144.921839 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -583.691512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491512 (E_RNA) where: Base-Base interactions energy: -331.852 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.995 local terms energy: -135.644108 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -565.345360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.945360 (E_RNA) where: Base-Base interactions energy: -328.607 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.884 local terms energy: -122.454494 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -113.400 (S_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: 224 Temperature: 1.350000 Total energy: -563.426167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226167 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.038 local terms energy: -139.735833 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -665.474053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.474053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274053 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.216 local terms energy: -172.432237 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -644.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.033847 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -156.884 Base-Backbone interact. energy: -1.793 local terms energy: -159.890361 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -637.257097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.257097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.057097 (E_RNA) where: Base-Base interactions energy: -363.682 where: short stacking energy: -152.319 Base-Backbone interact. energy: 0.063 local terms energy: -158.437526 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -616.463438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263438 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.194 local terms energy: -147.615997 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -609.565070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.565070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365070 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.294 local terms energy: -149.383750 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -591.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.268545 (E_RNA) where: Base-Base interactions energy: -329.953 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.235 local terms energy: -153.080108 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -108.000 (S_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: 225 Temperature: 1.200000 Total energy: -594.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696993 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -144.992 Base-Backbone interact. energy: 2.254 local terms energy: -128.949879 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -581.222428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.622428 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.369 local terms energy: -136.238393 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -579.619817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019817 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.081 local terms energy: -144.682498 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -548.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270214 (E_RNA) where: Base-Base interactions energy: -320.241 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.109 local terms energy: -117.920892 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: -109.800 (S_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: 226 Temperature: 0.900000 Total energy: -646.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202745 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.211 local terms energy: -163.802785 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -629.101003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.101003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701003 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.002 local terms energy: -162.869073 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -621.740810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.740810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340810 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.608 local terms energy: -147.398430 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -629.341781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.341781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941781 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.649 local terms energy: -161.993490 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -604.720066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.520066 (E_RNA) where: Base-Base interactions energy: -350.081 where: short stacking energy: -139.998 Base-Backbone interact. energy: 0.333 local terms energy: -139.771856 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -602.887912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487912 (E_RNA) where: Base-Base interactions energy: -351.351 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.078 local terms energy: -138.059468 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -593.598979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798979 (E_RNA) where: Base-Base interactions energy: -335.085 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.356 local terms energy: -148.358327 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -602.921356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.321356 (E_RNA) where: Base-Base interactions energy: -345.353 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.028 local terms energy: -145.940762 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -587.337548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937548 (E_RNA) where: Base-Base interactions energy: -326.985 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.019 local terms energy: -146.933684 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -558.147441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.947441 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.108 local terms energy: -107.426322 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -653.862174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.862174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462174 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.436 local terms energy: -174.262458 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -637.383044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.383044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.183044 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.434 local terms energy: -161.352341 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -631.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.827060 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.050 local terms energy: -155.013970 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -621.590036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.590036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190036 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.707 local terms energy: -155.813375 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -599.978511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778511 (E_RNA) where: Base-Base interactions energy: -341.670 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.031 local terms energy: -143.078130 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -604.077013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.877013 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.515 local terms energy: -155.600795 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -587.684564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.284564 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.694 local terms energy: -147.203318 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -583.952857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752857 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.078 local terms energy: -138.847679 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -571.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804391 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.021 local terms energy: -135.405328 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -556.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122464 (E_RNA) where: Base-Base interactions energy: -322.226 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.747 local terms energy: -118.149687 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -652.874582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.874582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674582 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -156.650 Base-Backbone interact. energy: -1.269 local terms energy: -161.173544 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -643.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628356 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.396 local terms energy: -159.600859 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -634.259280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.259280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059280 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.323 local terms energy: -156.850134 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -602.502346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102346 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.255 local terms energy: -134.552781 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -607.202942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.202942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.602942 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.614 local terms energy: -156.903136 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -608.800335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400335 (E_RNA) where: Base-Base interactions energy: -345.546 where: short stacking energy: -137.664 Base-Backbone interact. energy: 2.454 local terms energy: -152.308004 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -596.800464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600464 (E_RNA) where: Base-Base interactions energy: -337.336 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.248 local terms energy: -144.016744 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -571.559436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.159436 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.529 local terms energy: -127.026214 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -575.648559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.248559 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -141.124 Base-Backbone interact. energy: 0.811 local terms energy: -129.023295 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -562.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.539339 (E_RNA) where: Base-Base interactions energy: -317.998 where: short stacking energy: -126.820 Base-Backbone interact. energy: 2.203 local terms energy: -133.744677 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -649.882008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.882008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682008 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.292 local terms energy: -169.310157 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -649.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648853 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.578 local terms energy: -160.999532 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -627.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407672 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.321 local terms energy: -145.590672 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -613.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.939018 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.009 local terms energy: -151.299325 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -590.287026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.687026 (E_RNA) where: Base-Base interactions energy: -342.526 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.338 local terms energy: -135.823192 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -596.348257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948257 (E_RNA) where: Base-Base interactions energy: -338.065 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.685 local terms energy: -144.198706 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -600.909588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509588 (E_RNA) where: Base-Base interactions energy: -343.040 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.387 local terms energy: -144.082374 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -566.981166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381166 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.045 local terms energy: -124.090623 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -572.324202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.124202 (E_RNA) where: Base-Base interactions energy: -333.832 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.622 local terms energy: -122.670610 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -562.126731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.926731 (E_RNA) where: Base-Base interactions energy: -314.832 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.206 local terms energy: -131.888602 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -655.276197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.276197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876197 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.363 local terms energy: -162.433719 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -639.376459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.376459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976459 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.303 local terms energy: -160.978421 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -632.200410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.200410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.000410 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.575 local terms energy: -169.175001 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -615.050195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650195 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.250 local terms energy: -154.522594 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -600.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.004676 (E_RNA) where: Base-Base interactions energy: -359.730 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.957 local terms energy: -126.316807 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -589.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546606 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -142.274 Base-Backbone interact. energy: 0.705 local terms energy: -132.545142 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -588.052288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652288 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.300 local terms energy: -135.004698 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -578.195061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.995061 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.276 local terms energy: -135.414406 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -577.832870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632870 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.166 local terms energy: -140.711190 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -556.679544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079544 (E_RNA) where: Base-Base interactions energy: -318.057 where: short stacking energy: -123.090 Base-Backbone interact. energy: -1.150 local terms energy: -125.872756 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -648.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383828 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.892 local terms energy: -154.478490 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -646.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063891 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.458 local terms energy: -167.508552 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -626.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710256 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.662 local terms energy: -151.823284 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -619.196477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.196477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796477 (E_RNA) where: Base-Base interactions energy: -354.262 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.719 local terms energy: -150.910578 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -612.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126778 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.147 local terms energy: -142.092776 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -596.394174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994174 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.251 local terms energy: -144.054412 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -591.941358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.341358 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -141.356 Base-Backbone interact. energy: 1.204 local terms energy: -141.592496 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -579.367471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.567471 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.348 local terms energy: -120.376654 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -569.050214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.650214 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.811 local terms energy: -130.320542 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: -113.400 (S_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: 231 Temperature: 1.350000 Total energy: -548.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.367684 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.329 local terms energy: -132.688291 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -653.478308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078308 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.655 local terms energy: -163.087513 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -647.936388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.936388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.736388 (E_RNA) where: Base-Base interactions energy: -371.779 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.005 local terms energy: -160.952109 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -623.475152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.475152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275152 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.555 local terms energy: -153.215257 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -624.962744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.962744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562744 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.751 local terms energy: -144.571869 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -616.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.880681 (E_RNA) where: Base-Base interactions energy: -347.471 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.029 local terms energy: -153.380913 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -591.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971856 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.954 local terms energy: -148.637593 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -583.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.118130 (E_RNA) where: Base-Base interactions energy: -333.260 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.080 local terms energy: -136.778181 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -568.478697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.078697 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -121.604 Base-Backbone interact. energy: 0.720 local terms energy: -131.609350 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -565.948495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.948495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548495 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.533 local terms energy: -132.113391 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: -113.400 (S_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: 232 Temperature: 1.350000 Total energy: -568.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508678 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.226 local terms energy: -140.693427 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -645.732745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.732745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.532745 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.610 local terms energy: -158.819253 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -637.710625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.710625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510625 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.020 local terms energy: -151.171224 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -646.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040193 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.019 local terms energy: -167.278136 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -625.647608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.647608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247608 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.239 local terms energy: -148.030661 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -605.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.466458 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.681 local terms energy: -140.796052 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -611.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.977247 (E_RNA) where: Base-Base interactions energy: -339.532 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.127 local terms energy: -156.318399 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -576.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809384 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.159 local terms energy: -135.864706 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -591.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.979179 (E_RNA) where: Base-Base interactions energy: -345.678 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.733 local terms energy: -129.568734 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -571.841910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.441910 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -130.211 Base-Backbone interact. energy: -1.984 local terms energy: -119.764764 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: -113.400 (S_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: 233 Temperature: 1.350000 Total energy: -553.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.836716 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.355 local terms energy: -109.315174 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -646.803145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.803145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403145 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.263 local terms energy: -165.369081 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -642.875511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.875511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.275511 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.256 local terms energy: -167.206465 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: -111.600 (S_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: -632.601758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.601758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201758 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.078 local terms energy: -152.759426 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -622.588624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.588624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.388624 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.607 local terms energy: -150.874519 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -614.605043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.605043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205043 (E_RNA) where: Base-Base interactions energy: -344.004 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.447 local terms energy: -156.753656 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -613.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665952 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.172 local terms energy: -153.909223 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -580.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.447189 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.315 local terms energy: -130.615263 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -562.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.537711 (E_RNA) where: Base-Base interactions energy: -312.515 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.267 local terms energy: -136.755093 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -573.895187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.695187 (E_RNA) where: Base-Base interactions energy: -337.471 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.266 local terms energy: -120.958541 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -565.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.779905 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.469 local terms energy: -119.528204 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -661.036709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.036709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836709 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.001 local terms energy: -156.080985 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -640.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822342 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.118 local terms energy: -150.259955 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -632.716892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.716892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.516892 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -151.247 Base-Backbone interact. energy: 1.270 local terms energy: -164.628214 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -617.811651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.411651 (E_RNA) where: Base-Base interactions energy: -350.466 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.228 local terms energy: -153.717328 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -599.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.156700 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -135.183 Base-Backbone interact. energy: 0.293 local terms energy: -154.580323 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -601.785373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585373 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.230 local terms energy: -143.796716 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -603.795179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795179 (E_RNA) where: Base-Base interactions energy: -342.105 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.021 local terms energy: -153.669769 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -574.275067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075067 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -128.395 Base-Backbone interact. energy: 1.362 local terms energy: -124.787842 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -570.361312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161312 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.489 local terms energy: -132.063211 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -565.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.927615 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.745 local terms energy: -131.312980 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -655.175818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.175818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.975818 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.116229 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -631.261910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061910 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.333 local terms energy: -144.902941 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -637.008594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.008594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808594 (E_RNA) where: Base-Base interactions energy: -367.179 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.177 local terms energy: -154.452665 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -608.209734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809734 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.158 local terms energy: -156.525393 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -624.458452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.058452 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.317 local terms energy: -155.133326 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -597.044362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.844362 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.420 local terms energy: -131.960066 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -585.821489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.221489 (E_RNA) where: Base-Base interactions energy: -326.619 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.973 local terms energy: -146.628841 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -596.268332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.068332 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -126.144 Base-Backbone interact. energy: -1.012 local terms energy: -132.753321 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -577.258732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858732 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.100 local terms energy: -140.945731 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -558.223006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.823006 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.701 local terms energy: -125.211647 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -654.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770216 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.302 local terms energy: -160.794935 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -633.313204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.313204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913204 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.095 local terms energy: -160.984514 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -637.828024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.828024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428024 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.210 local terms energy: -148.747311 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -631.260085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.260085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860085 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.029 local terms energy: -154.934337 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -597.217896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817896 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.399 local terms energy: -145.403896 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -604.756063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.556063 (E_RNA) where: Base-Base interactions energy: -352.787 where: short stacking energy: -142.353 Base-Backbone interact. energy: -1.096 local terms energy: -135.672882 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -611.897867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.897867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.497867 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.066 local terms energy: -154.508083 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -575.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.860780 (E_RNA) where: Base-Base interactions energy: -337.251 where: short stacking energy: -141.309 Base-Backbone interact. energy: -1.217 local terms energy: -125.392739 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -574.883185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.083185 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -131.247 Base-Backbone interact. energy: -1.140 local terms energy: -127.046844 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -563.355789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955789 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.596 local terms energy: -126.044962 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -654.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172002 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -161.350 Base-Backbone interact. energy: 0.828 local terms energy: -173.517640 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: -115.200 (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: 238 Temperature: 0.950000 Total energy: -640.440867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.440867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840867 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.639 local terms energy: -156.024912 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -625.710761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.710761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110761 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -149.835 Base-Backbone interact. energy: -1.355 local terms energy: -144.778542 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -111.600 (S_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: 238 Temperature: 1.050000 Total energy: -626.637676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.637676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437676 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.870 local terms energy: -154.047008 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -597.413524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.213524 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.778 local terms energy: -129.897120 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -601.253297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.053297 (E_RNA) where: Base-Base interactions energy: -339.470 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.642 local terms energy: -145.941472 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -585.635199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235199 (E_RNA) where: Base-Base interactions energy: -343.169 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.781 local terms energy: -129.846703 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -592.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800047 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.111 local terms energy: -138.065189 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -553.793026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.793026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.993026 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.327 local terms energy: -123.296997 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -553.837131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637131 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.124 local terms energy: -112.798341 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -651.387697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.387697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187697 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.281 local terms energy: -168.160432 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -630.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386101 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -139.457 Base-Backbone interact. energy: -1.389 local terms energy: -143.777499 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -618.577999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.177999 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.379 local terms energy: -150.115333 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -620.685275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485275 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.520 local terms energy: -147.276973 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -115.200 (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: 239 Temperature: 1.100000 Total energy: -583.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674269 (E_RNA) where: Base-Base interactions energy: -338.617 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.680 local terms energy: -129.377235 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -593.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683985 (E_RNA) where: Base-Base interactions energy: -339.747 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.279 local terms energy: -139.658082 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -600.167272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567272 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.031 local terms energy: -151.716729 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -540.619898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.619898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.419898 (E_RNA) where: Base-Base interactions energy: -306.544 where: short stacking energy: -123.401 Base-Backbone interact. energy: 2.181 local terms energy: -121.056796 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -595.893517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493517 (E_RNA) where: Base-Base interactions energy: -342.511 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.083 local terms energy: -139.899506 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -113.400 (S_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: 239 Temperature: 1.350000 Total energy: -551.456603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.256603 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.389 local terms energy: -116.033510 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -648.257874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.257874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.857874 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.424 local terms energy: -172.200769 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -644.230358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.230358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030358 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.270 local terms energy: -150.410428 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -637.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659048 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.578 local terms energy: -159.161153 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: -109.800 (S_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: 240 Temperature: 1.050000 Total energy: -606.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827586 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.560 local terms energy: -143.464331 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: -109.800 (S_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: 240 Temperature: 1.100000 Total energy: -605.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697937 (E_RNA) where: Base-Base interactions energy: -342.680 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.338 local terms energy: -147.680440 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -597.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035149 (E_RNA) where: Base-Base interactions energy: -338.944 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.071 local terms energy: -145.020361 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -595.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.503946 (E_RNA) where: Base-Base interactions energy: -341.885 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.003 local terms energy: -141.616263 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -565.658064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858064 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.242 local terms energy: -126.747477 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -568.329158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.529158 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -132.127 Base-Backbone interact. energy: 7.486 local terms energy: -133.941151 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -573.455999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855999 (E_RNA) where: Base-Base interactions energy: -327.478 where: short stacking energy: -138.951 Base-Backbone interact. energy: -1.168 local terms energy: -133.209962 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -635.909477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509477 (E_RNA) where: Base-Base interactions energy: -356.040 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.052 local terms energy: -166.416729 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -647.854548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.854548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654548 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.174 local terms energy: -161.119177 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -631.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143251 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.003 local terms energy: -151.567639 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -617.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.210527 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.182 local terms energy: -157.117443 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -586.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.495849 (E_RNA) where: Base-Base interactions energy: -325.662 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.209 local terms energy: -148.625272 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -629.420947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.420947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020947 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.557 local terms energy: -159.618391 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -588.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113857 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.920 local terms energy: -139.414270 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -578.238894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.838894 (E_RNA) where: Base-Base interactions energy: -332.011 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.420 local terms energy: -132.408612 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -560.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.923670 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -120.626 Base-Backbone interact. energy: 0.592 local terms energy: -126.999149 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -569.017248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617248 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.003 local terms energy: -139.058520 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -652.527102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.527102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127102 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.059 local terms energy: -160.543315 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -643.378357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.378357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978357 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.128 local terms energy: -153.357943 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -624.698506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.698506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498506 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.635 local terms energy: -147.025057 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -629.254159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054159 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.328 local terms energy: -143.917283 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -601.558358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358358 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.461 local terms energy: -142.553291 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -579.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227006 (E_RNA) where: Base-Base interactions energy: -316.719 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.815 local terms energy: -148.692612 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: -113.400 (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: 242 Temperature: 1.200000 Total energy: -587.799875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399875 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.153 local terms energy: -128.323625 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -584.340903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.940903 (E_RNA) where: Base-Base interactions energy: -332.207 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.831 local terms energy: -137.915717 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -562.465390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065390 (E_RNA) where: Base-Base interactions energy: -306.160 where: short stacking energy: -120.877 Base-Backbone interact. energy: -1.152 local terms energy: -141.753138 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -570.645002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.245002 (E_RNA) where: Base-Base interactions energy: -332.958 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.642 local terms energy: -123.644586 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -662.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.354759 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.423 local terms energy: -158.925701 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -640.405184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205184 (E_RNA) where: Base-Base interactions energy: -359.205 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.173 local terms energy: -165.826751 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -634.703138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.703138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303138 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.229 local terms energy: -145.614313 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -628.648072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.648072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448072 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.147 local terms energy: -151.595987 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -626.422448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.422448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022448 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.007 local terms energy: -152.609209 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -599.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341960 (E_RNA) where: Base-Base interactions energy: -347.916 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.272 local terms energy: -138.154717 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -573.330397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930397 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.848 local terms energy: -134.897565 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -581.775690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.575690 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.419 local terms energy: -142.090272 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -557.857596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.657596 (E_RNA) where: Base-Base interactions energy: -303.517 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.369 local terms energy: -138.770773 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -550.885823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.285823 (E_RNA) where: Base-Base interactions energy: -328.387 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.215 local terms energy: -112.840441 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -638.628930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.628930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428930 (E_RNA) where: Base-Base interactions energy: -362.507 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.240 local terms energy: -160.682314 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -650.285702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.285702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085702 (E_RNA) where: Base-Base interactions energy: -368.242 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.156 local terms energy: -166.687801 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -644.012674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.012674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812674 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -152.631 Base-Backbone interact. energy: -1.073 local terms energy: -158.410879 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -623.853092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.853092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.453092 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.863 local terms energy: -143.502508 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -600.962282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762282 (E_RNA) where: Base-Base interactions energy: -344.538 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.040 local terms energy: -141.184224 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -610.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744589 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.247 local terms energy: -129.443454 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -582.386073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786073 (E_RNA) where: Base-Base interactions energy: -328.031 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.685 local terms energy: -142.070084 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -573.173608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.773608 (E_RNA) where: Base-Base interactions energy: -327.260 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.232 local terms energy: -132.280888 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -557.911061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.311061 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.047 local terms energy: -135.339382 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -555.720326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.520326 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -124.058 Base-Backbone interact. energy: -1.044 local terms energy: -135.067931 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -644.085474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.085474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685474 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.338 local terms energy: -161.618668 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -651.946412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.946412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.746412 (E_RNA) where: Base-Base interactions energy: -374.084 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.710 local terms energy: -161.952306 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -631.174638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.174638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774638 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.817 local terms energy: -151.320402 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -113.400 (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: 245 Temperature: 1.050000 Total energy: -627.754752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.754752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.354752 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -142.670 Base-Backbone interact. energy: -1.362 local terms energy: -149.283489 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.776790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376790 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.655 local terms energy: -143.955119 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -596.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805084 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.188 local terms energy: -139.038365 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -573.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.781369 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.513 local terms energy: -141.933719 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -108.000 (S_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: 245 Temperature: 1.250000 Total energy: -577.965781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.565781 (E_RNA) where: Base-Base interactions energy: -332.328 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.850 local terms energy: -132.107476 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -557.721815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321815 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.368 local terms energy: -120.031410 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: -113.400 (S_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: 245 Temperature: 1.350000 Total energy: -572.008933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.808933 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.440 local terms energy: -132.718467 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -642.440884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.440884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040884 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.290 local terms energy: -157.584305 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -630.663085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.663085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.263085 (E_RNA) where: Base-Base interactions energy: -371.778 where: short stacking energy: -157.766 Base-Backbone interact. energy: 0.310 local terms energy: -145.794363 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -630.103744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903744 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -150.198 Base-Backbone interact. energy: 0.064 local terms energy: -148.653597 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -632.419104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.419104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019104 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.284 local terms energy: -161.479422 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -617.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507532 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.355 local terms energy: -132.433307 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -586.159725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.759725 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.006 local terms energy: -148.742330 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -584.326489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.926489 (E_RNA) where: Base-Base interactions energy: -326.492 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.674 local terms energy: -143.761192 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -564.925366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.725366 (E_RNA) where: Base-Base interactions energy: -323.160 where: short stacking energy: -124.246 Base-Backbone interact. energy: -1.348 local terms energy: -126.229606 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -554.457490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257490 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -117.651 Base-Backbone interact. energy: 0.236 local terms energy: -128.656037 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -542.791522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.991522 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.332 local terms energy: -142.769550 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: -109.800 (S_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: 247 Temperature: 0.900000 Total energy: -624.578252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.578252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.378253 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.375 local terms energy: -153.838032 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -637.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064474 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -150.634 Base-Backbone interact. energy: 0.786 local terms energy: -158.225067 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -625.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.472735 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -148.672 Base-Backbone interact. energy: 0.456 local terms energy: -146.807776 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -628.616244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.616244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416244 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -149.653 Base-Backbone interact. energy: -1.088 local terms energy: -151.634247 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -616.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478397 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.639 local terms energy: -135.491435 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -590.381542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181542 (E_RNA) where: Base-Base interactions energy: -328.301 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.023 local terms energy: -146.857123 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.556009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.356009 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.319 local terms energy: -133.936085 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -573.951137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551137 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.740 local terms energy: -126.572342 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -544.582885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.382885 (E_RNA) where: Base-Base interactions energy: -307.650 where: short stacking energy: -120.071 Base-Backbone interact. energy: -1.193 local terms energy: -120.895624 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -557.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.478056 (E_RNA) where: Base-Base interactions energy: -317.466 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.324 local terms energy: -126.688352 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -649.839882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.839882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.439882 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -149.086 Base-Backbone interact. energy: -1.929 local terms energy: -159.679532 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -631.354378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.354378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954378 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.041 local terms energy: -148.345581 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -616.231965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.231965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031965 (E_RNA) where: Base-Base interactions energy: -352.127 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.075 local terms energy: -149.143398 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -615.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455592 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -145.945 Base-Backbone interact. energy: 0.678 local terms energy: -151.755312 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -602.087981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687981 (E_RNA) where: Base-Base interactions energy: -340.184 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.100 local terms energy: -148.403743 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -603.130359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930359 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.339 local terms energy: -140.920154 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -581.009767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.809767 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -131.181 Base-Backbone interact. energy: -1.568 local terms energy: -142.426872 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -560.897110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497110 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.343 local terms energy: -133.978393 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -566.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.079448 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.221 local terms energy: -116.886784 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -568.184374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984374 (E_RNA) where: Base-Base interactions energy: -327.592 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.401 local terms energy: -125.793242 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -642.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392570 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.126 local terms energy: -156.337185 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -646.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175590 (E_RNA) where: Base-Base interactions energy: -365.827 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.845 local terms energy: -164.503578 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -639.736743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.736743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536743 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.995 local terms energy: -156.895946 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -611.983917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.983917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583917 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.441 local terms energy: -136.452630 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -607.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.801211 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.414 local terms energy: -152.944757 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: -109.800 (S_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: 249 Temperature: 1.150000 Total energy: -587.211891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811891 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.177 local terms energy: -136.565481 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: -113.400 (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: 249 Temperature: 1.200000 Total energy: -577.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.159018 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.543 local terms energy: -136.600636 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -572.600279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.800279 (E_RNA) where: Base-Base interactions energy: -322.863 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.040 local terms energy: -139.897727 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -572.314269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.914269 (E_RNA) where: Base-Base interactions energy: -331.341 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.643 local terms energy: -126.930260 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -552.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154792 (E_RNA) where: Base-Base interactions energy: -313.413 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.092 local terms energy: -127.650729 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -654.482570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.482570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282570 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.420 local terms energy: -172.216702 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -632.024489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.024489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.824489 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.021 local terms energy: -158.306314 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -617.105167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.105167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.905167 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.492 local terms energy: -144.713178 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -600.769131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.569131 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.254 local terms energy: -134.058289 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -595.030976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630976 (E_RNA) where: Base-Base interactions energy: -333.338 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.241 local terms energy: -148.646141 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -597.510458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.510458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110458 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.455 local terms energy: -144.914908 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: -113.400 (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: 250 Temperature: 1.200000 Total energy: -576.396026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.796026 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -135.569 Base-Backbone interact. energy: -1.058 local terms energy: -140.184872 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -553.867915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.867915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.467915 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.368 local terms energy: -137.346428 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -562.984893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.784893 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -131.981 Base-Backbone interact. energy: -1.067 local terms energy: -136.586189 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -544.726442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.526442 (E_RNA) where: Base-Base interactions energy: -303.973 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.616 local terms energy: -124.937248 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -655.630420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.630420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430420 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.697 local terms energy: -165.124888 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -629.003294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.003294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603294 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.755 local terms energy: -147.443689 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -631.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654672 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -151.203 Base-Backbone interact. energy: 2.095 local terms energy: -152.586800 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -111.600 (S_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: 251 Temperature: 1.050000 Total energy: -614.145846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945846 (E_RNA) where: Base-Base interactions energy: -368.551 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.326 local terms energy: -130.069433 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -600.222115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022115 (E_RNA) where: Base-Base interactions energy: -349.976 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.467 local terms energy: -135.513544 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -593.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.882385 (E_RNA) where: Base-Base interactions energy: -338.653 where: short stacking energy: -140.477 Base-Backbone interact. energy: 0.486 local terms energy: -139.714959 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -589.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780927 (E_RNA) where: Base-Base interactions energy: -337.089 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.150 local terms energy: -140.541806 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -569.371646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.171646 (E_RNA) where: Base-Base interactions energy: -336.553 where: short stacking energy: -124.383 Base-Backbone interact. energy: 0.840 local terms energy: -119.276639 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -563.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529196 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.679 local terms energy: -135.125301 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -113.400 (S_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: 251 Temperature: 1.350000 Total energy: -546.911332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.711332 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.795 local terms energy: -116.836878 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -651.728042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.728042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328042 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.014 local terms energy: -168.769853 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -644.734796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.734796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534796 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.369 local terms energy: -145.498937 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -631.859549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.859549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.659549 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.278 local terms energy: -144.622204 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -621.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.914184 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.508 local terms energy: -141.911862 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -599.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379988 (E_RNA) where: Base-Base interactions energy: -346.507 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.182 local terms energy: -138.307212 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -618.582666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.582666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182666 (E_RNA) where: Base-Base interactions energy: -350.142 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.284 local terms energy: -154.756688 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -574.075568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875568 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.678 local terms energy: -123.635172 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -558.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.019248 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.265 local terms energy: -119.433827 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -561.572542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.972542 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -135.408 Base-Backbone interact. energy: 0.855 local terms energy: -120.614941 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -570.003287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603287 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -131.587 Base-Backbone interact. energy: 0.953 local terms energy: -139.334968 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -651.258137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.258137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.058137 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.121268 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -634.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291104 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.785 local terms energy: -152.814518 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -629.593102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.593102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393102 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -154.476 Base-Backbone interact. energy: -1.062 local terms energy: -157.675220 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -624.003221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.003221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603221 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.169 local terms energy: -152.999504 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -600.342422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.142422 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.215 local terms energy: -139.271897 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -622.417589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.417589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.217589 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.166 local terms energy: -154.598978 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -597.556349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.156349 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -143.705 Base-Backbone interact. energy: -1.374 local terms energy: -127.575467 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -563.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.719592 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.588 local terms energy: -119.645758 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -556.553280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.553280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153280 (E_RNA) where: Base-Base interactions energy: -315.913 where: short stacking energy: -118.294 Base-Backbone interact. energy: 1.401 local terms energy: -128.641493 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: -113.400 (S_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: 253 Temperature: 1.350000 Total energy: -561.245940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445940 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.437 local terms energy: -139.106597 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -109.800 (S_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: 254 Temperature: 0.900000 Total energy: -656.319084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.319084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119084 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.002 local terms energy: -166.050183 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -637.690154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.690154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.490154 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.508 local terms energy: -156.535195 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -650.676376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.676376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276376 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -150.549 Base-Backbone interact. energy: -1.506 local terms energy: -160.149475 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: -113.400 (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: 254 Temperature: 1.050000 Total energy: -634.024374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.024374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624374 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.055 local terms energy: -155.432406 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -611.778268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378268 (E_RNA) where: Base-Base interactions energy: -352.602 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.900 local terms energy: -144.876425 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -594.373427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173427 (E_RNA) where: Base-Base interactions energy: -335.590 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.110 local terms energy: -143.473234 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -618.488305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.488305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288305 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.498 local terms energy: -146.584417 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -566.341003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.941003 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.215 local terms energy: -131.694648 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -560.636696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.436696 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -128.045 Base-Backbone interact. energy: -1.148 local terms energy: -124.407073 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -554.742672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.342672 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -122.164 Base-Backbone interact. energy: 4.665 local terms energy: -126.912023 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -647.414123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.414123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214123 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.477 local terms energy: -163.818152 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -632.465285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265285 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -152.236 Base-Backbone interact. energy: -1.457 local terms energy: -159.193961 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -625.249081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.249081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049081 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.152 local terms energy: -147.168415 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -610.278196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.278196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878196 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.185 local terms energy: -136.169259 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -604.425326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.025326 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.131 local terms energy: -146.232544 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -598.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042572 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.604 local terms energy: -130.966316 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -579.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642738 (E_RNA) where: Base-Base interactions energy: -337.959 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.145 local terms energy: -129.539478 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -547.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.537044 (E_RNA) where: Base-Base interactions energy: -320.243 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.241 local terms energy: -115.053438 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -567.909406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.709406 (E_RNA) where: Base-Base interactions energy: -317.764 where: short stacking energy: -130.575 Base-Backbone interact. energy: 0.174 local terms energy: -135.119283 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -544.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.441839 (E_RNA) where: Base-Base interactions energy: -305.509 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.238 local terms energy: -123.694793 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -630.121211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.121211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721211 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -155.393 Base-Backbone interact. energy: -1.194 local terms energy: -150.813280 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -639.568663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.568663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.168663 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.017 local terms energy: -162.863531 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -609.263583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.063583 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.550 local terms energy: -148.451498 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -624.763741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.763741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563741 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.469 local terms energy: -149.338801 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -617.763025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.963025 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.323 local terms energy: -147.577196 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: -109.800 (S_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: 256 Temperature: 1.150000 Total energy: -599.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286126 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -135.332 Base-Backbone interact. energy: -1.075 local terms energy: -136.232006 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: -109.800 (S_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: 256 Temperature: 1.200000 Total energy: -592.108195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108195 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.519 local terms energy: -147.227171 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: -108.000 (S_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: 256 Temperature: 1.250000 Total energy: -555.114708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714708 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -136.290 Base-Backbone interact. energy: 0.592 local terms energy: -111.358321 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -555.168164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.568164 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -127.149 Base-Backbone interact. energy: 0.987 local terms energy: -118.566039 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -568.063603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.863603 (E_RNA) where: Base-Base interactions energy: -338.888 where: short stacking energy: -136.567 Base-Backbone interact. energy: -1.018 local terms energy: -112.956721 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -640.433779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.433779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033779 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.004 local terms energy: -154.140053 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -644.895853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.895853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495853 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.415 local terms energy: -160.622636 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -615.974907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.974907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.774907 (E_RNA) where: Base-Base interactions energy: -352.122 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.073 local terms energy: -148.579854 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -627.951194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.951194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751194 (E_RNA) where: Base-Base interactions energy: -361.249 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.144 local terms energy: -151.358123 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -602.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629165 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.363 local terms energy: -128.774811 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -115.200 (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: 257 Temperature: 1.150000 Total energy: -602.166042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.966042 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -140.501 Base-Backbone interact. energy: 0.126 local terms energy: -137.995178 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -581.597848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.997848 (E_RNA) where: Base-Base interactions energy: -331.106 where: short stacking energy: -134.367 Base-Backbone interact. energy: 1.365 local terms energy: -140.649853 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -544.210426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.010426 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -114.608 Base-Backbone interact. energy: -1.219 local terms energy: -122.370208 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -541.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.144890 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.320 local terms energy: -120.903794 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: -113.400 (S_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: 257 Temperature: 1.350000 Total energy: -536.004665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.004665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.804665 (E_RNA) where: Base-Base interactions energy: -304.340 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.137 local terms energy: -116.327510 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -646.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512820 (E_RNA) where: Base-Base interactions energy: -363.137 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.019 local terms energy: -168.356222 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -640.118314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718314 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.236 local terms energy: -153.520966 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -634.843133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.843133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443133 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.126 local terms energy: -157.193564 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -113.400 (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: 258 Temperature: 1.050000 Total energy: -611.557082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757082 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -142.734 Base-Backbone interact. energy: -1.095 local terms energy: -153.094098 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -606.162552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.162552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762552 (E_RNA) where: Base-Base interactions energy: -356.808 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.278 local terms energy: -135.677167 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -623.069651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869651 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.423 local terms energy: -143.240926 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -602.289198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489198 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -141.471 Base-Backbone interact. energy: 0.228 local terms energy: -143.424862 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -550.790952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.590952 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.486 local terms energy: -121.531761 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -556.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.671780 (E_RNA) where: Base-Base interactions energy: -307.317 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.397 local terms energy: -133.957347 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -532.577816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.577816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.377816 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -125.919 Base-Backbone interact. energy: 2.431 local terms energy: -105.329942 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -643.417995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217995 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -158.585 Base-Backbone interact. energy: -1.322 local terms energy: -159.400467 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -642.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.958257 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.241 local terms energy: -166.473883 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -635.795273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.795273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595273 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.231 local terms energy: -159.238572 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -622.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101713 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.122 local terms energy: -133.883385 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -602.859624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.259624 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.173 local terms energy: -136.503201 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -598.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914785 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.602 local terms energy: -131.578966 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -601.730211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330211 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.036 local terms energy: -144.279577 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -559.554262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354262 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -122.356 Base-Backbone interact. energy: 0.312 local terms energy: -125.446335 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -553.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926468 (E_RNA) where: Base-Base interactions energy: -325.284 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.508 local terms energy: -114.135088 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -553.217253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.017253 (E_RNA) where: Base-Base interactions energy: -326.976 where: short stacking energy: -131.917 Base-Backbone interact. energy: -1.189 local terms energy: -113.874674 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -646.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668203 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.911 local terms energy: -164.167691 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -642.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444644 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.240 local terms energy: -157.313050 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -632.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869429 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -154.567 Base-Backbone interact. energy: 0.109 local terms energy: -163.266008 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: -109.800 (S_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: 260 Temperature: 1.050000 Total energy: -619.717858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.717858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317858 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.008 local terms energy: -158.863099 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -617.280622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.280622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880622 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.684 local terms energy: -151.050266 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -600.660375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260375 (E_RNA) where: Base-Base interactions energy: -345.123 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.697 local terms energy: -141.440394 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -575.832664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.432664 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -133.224 Base-Backbone interact. energy: -0.632 local terms energy: -128.578712 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -598.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976689 (E_RNA) where: Base-Base interactions energy: -352.225 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.261 local terms energy: -130.489992 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -532.004258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.004258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404258 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.201 local terms energy: -120.253252 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -521.245064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.245064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.645064 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.196 local terms energy: -110.652190 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -654.243144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.243144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.043144 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.415 local terms energy: -159.727228 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -637.293292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093292 (E_RNA) where: Base-Base interactions energy: -359.930 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.424 local terms energy: -161.739346 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -636.501743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.501743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.301743 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.034 local terms energy: -153.478545 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -618.318053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.318053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.118053 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.519 local terms energy: -147.531009 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -613.690576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.690576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490576 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.698 local terms energy: -139.345325 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -607.377058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.177058 (E_RNA) where: Base-Base interactions energy: -353.802 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.840 local terms energy: -137.534575 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -581.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.914884 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.150 local terms energy: -134.130969 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -553.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.215745 (E_RNA) where: Base-Base interactions energy: -314.994 where: short stacking energy: -125.645 Base-Backbone interact. energy: -1.285 local terms energy: -123.936431 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -570.115266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.715266 (E_RNA) where: Base-Base interactions energy: -323.662 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.336 local terms energy: -132.717355 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -532.971687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.971687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.371687 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.837 local terms energy: -109.712338 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -642.019136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.019136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.419136 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.258 local terms energy: -159.849115 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -638.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.016800 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.053 local terms energy: -158.846502 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -635.220948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.220948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820948 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.025 local terms energy: -161.616640 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -620.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461304 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.954587 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -614.301756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101756 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -144.666 Base-Backbone interact. energy: -1.298 local terms energy: -139.298316 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -582.409876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.809876 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.587 local terms energy: -127.142025 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.812093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.012093 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.479 local terms energy: -126.463958 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -563.136169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.136169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736169 (E_RNA) where: Base-Base interactions energy: -324.789 where: short stacking energy: -132.234 Base-Backbone interact. energy: 1.815 local terms energy: -126.761754 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -565.888125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488125 (E_RNA) where: Base-Base interactions energy: -348.071 where: short stacking energy: -140.569 Base-Backbone interact. energy: 0.380 local terms energy: -113.796350 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: -104.400 (S_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: 262 Temperature: 1.350000 Total energy: -577.760196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360196 (E_RNA) where: Base-Base interactions energy: -330.806 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.111 local terms energy: -133.442782 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -648.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350591 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.809 local terms energy: -161.075556 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -623.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716694 (E_RNA) where: Base-Base interactions energy: -358.761 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.085 local terms energy: -149.870589 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -630.126201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.126201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926201 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.225 local terms energy: -156.931779 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -610.960405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.960405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360405 (E_RNA) where: Base-Base interactions energy: -354.562 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.263 local terms energy: -144.535688 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -605.313230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113230 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.018 local terms energy: -142.158386 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -590.596726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396726 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -125.444 Base-Backbone interact. energy: 0.390 local terms energy: -136.364423 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -558.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.454655 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.334 local terms energy: -134.735843 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: -108.000 (S_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: 263 Temperature: 1.250000 Total energy: -567.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382002 (E_RNA) where: Base-Base interactions energy: -323.961 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.796 local terms energy: -129.857353 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -546.523935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.323935 (E_RNA) where: Base-Base interactions energy: -323.741 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.488 local terms energy: -116.094655 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -574.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.089473 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -128.413 Base-Backbone interact. energy: 0.297 local terms energy: -130.642847 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -633.557226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.557226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357226 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.389 local terms energy: -159.216356 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -648.001437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.001437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401437 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.084 local terms energy: -168.885781 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -633.978748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.978748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.778748 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.744 local terms energy: -153.950055 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -634.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.409028 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.597 local terms energy: -154.949853 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -616.565334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365334 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.635657 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -586.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.416606 (E_RNA) where: Base-Base interactions energy: -332.596 where: short stacking energy: -140.939 Base-Backbone interact. energy: 0.252 local terms energy: -139.073287 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.534546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.334546 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.769 local terms energy: -136.770240 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -553.730498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.730498 (E_RNA) where: Base-Base interactions energy: -325.950 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.466 local terms energy: -119.314516 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -566.149372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.749373 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.552 local terms energy: -125.316116 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: -113.400 (S_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: 264 Temperature: 1.350000 Total energy: -545.228677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.628677 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.444 local terms energy: -123.857677 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -632.417612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.417612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.217612 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.002 local terms energy: -156.041272 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -630.750194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.750194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550194 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.633 local terms energy: -144.233296 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -635.747171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.747171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147171 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.447 local terms energy: -157.929252 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -624.730221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.730221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530221 (E_RNA) where: Base-Base interactions energy: -345.074 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.601 local terms energy: -163.854788 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -619.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.975450 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.677 local terms energy: -150.705465 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -583.732012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532012 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -131.705 Base-Backbone interact. energy: -1.088 local terms energy: -137.194916 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -572.470464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.270464 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.651 local terms energy: -145.241990 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -582.491047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091047 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.846 local terms energy: -133.593814 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -574.811561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611561 (E_RNA) where: Base-Base interactions energy: -336.536 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.675 local terms energy: -122.400098 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -529.685976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.685976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.885976 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -104.718 Base-Backbone interact. energy: 1.418 local terms energy: -122.677889 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: -109.800 (S_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: 266 Temperature: 0.900000 Total energy: -642.752734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.752734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.552734 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.410 local terms energy: -148.129439 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -646.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.924720 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.007 local terms energy: -168.871204 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -111.600 (S_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: 266 Temperature: 1.000000 Total energy: -634.342460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.342460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142460 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.000 local terms energy: -162.534573 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -631.680971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.680971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480971 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.002 local terms energy: -148.151208 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -115.200 (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: 266 Temperature: 1.100000 Total energy: -594.805508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405508 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -132.885 Base-Backbone interact. energy: 0.078 local terms energy: -145.808502 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -615.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717490 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -151.087 Base-Backbone interact. energy: -1.014 local terms energy: -147.012400 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -604.170337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770337 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.266 local terms energy: -135.266851 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -580.492342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892342 (E_RNA) where: Base-Base interactions energy: -344.046 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.071 local terms energy: -124.922371 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -519.915657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.915657 (E_RNA) where: Base-Base interactions energy: -285.553 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.088 local terms energy: -126.274245 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -562.410664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210664 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.248 local terms energy: -132.160133 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -647.131829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.131829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731829 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -150.647 Base-Backbone interact. energy: -1.341 local terms energy: -157.832805 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -641.939149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.939149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739149 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.265 local terms energy: -158.300317 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -637.130091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.130091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.930091 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.458 local terms energy: -165.134464 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -622.758140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.758140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558140 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.505 local terms energy: -153.548657 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703873 (E_RNA) where: Base-Base interactions energy: -335.582 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.796 local terms energy: -141.008689 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -608.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884254 (E_RNA) where: Base-Base interactions energy: -347.638 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.667 local terms energy: -144.578929 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -589.801849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201849 (E_RNA) where: Base-Base interactions energy: -342.298 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.018 local terms energy: -135.886022 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -590.159323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.959323 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.580 local terms energy: -126.265101 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -539.912765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.512765 (E_RNA) where: Base-Base interactions energy: -312.006 where: short stacking energy: -112.909 Base-Backbone interact. energy: -1.012 local terms energy: -113.494038 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -549.651083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.451083 (E_RNA) where: Base-Base interactions energy: -313.301 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.232 local terms energy: -120.918155 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -641.845503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.845503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645503 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.129 local terms energy: -159.676226 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -637.876403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.876403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476403 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.201 local terms energy: -153.985920 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -634.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754723 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.445 local terms energy: -151.289301 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -631.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284168 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.004 local terms energy: -156.622874 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -616.579748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.579748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379748 (E_RNA) where: Base-Base interactions energy: -336.450 where: short stacking energy: -129.971 Base-Backbone interact. energy: -1.369 local terms energy: -163.560171 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -589.540084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340084 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.549 local terms energy: -137.043634 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -596.351180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751180 (E_RNA) where: Base-Base interactions energy: -342.183 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.144 local terms energy: -142.424756 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -561.725788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525788 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -128.252 Base-Backbone interact. energy: 0.621 local terms energy: -126.454252 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -557.007948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.607948 (E_RNA) where: Base-Base interactions energy: -336.668 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.611 local terms energy: -106.328926 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -535.083280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.683280 (E_RNA) where: Base-Base interactions energy: -308.783 where: short stacking energy: -110.199 Base-Backbone interact. energy: -1.315 local terms energy: -111.586237 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -636.849967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.849967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649967 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.005 local terms energy: -156.597727 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -639.742208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.742208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542208 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -139.491 Base-Backbone interact. energy: -1.700 local terms energy: -156.014291 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -648.955500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.955500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755500 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.280 local terms energy: -166.594762 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -625.900196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.900196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500196 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.362 local terms energy: -151.022786 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -599.190352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990352 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.536 local terms energy: -137.657923 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -603.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440301 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.048 local terms energy: -146.877199 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -583.805543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605543 (E_RNA) where: Base-Base interactions energy: -332.304 where: short stacking energy: -123.027 Base-Backbone interact. energy: 1.317 local terms energy: -137.989398 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -571.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.001444 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -134.446 Base-Backbone interact. energy: -1.145 local terms energy: -133.631043 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -550.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874597 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.832 local terms energy: -120.805160 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -518.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.039120 (E_RNA) where: Base-Base interactions energy: -286.623 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.549 local terms energy: -119.866842 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -641.694618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.694618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094618 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.522 local terms energy: -146.981604 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -631.769887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.769887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569887 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.436 local terms energy: -158.792161 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -636.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812361 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -154.367 Base-Backbone interact. energy: 2.614 local terms energy: -161.826492 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -111.600 (S_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: 270 Temperature: 1.050000 Total energy: -616.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.111570 (E_RNA) where: Base-Base interactions energy: -355.259 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.062 local terms energy: -147.790345 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -622.773143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.773143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373143 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.902 local terms energy: -159.993745 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -601.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721679 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.113 local terms energy: -144.939406 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.951969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551969 (E_RNA) where: Base-Base interactions energy: -324.455 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.061 local terms energy: -127.464031 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -583.222785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.022785 (E_RNA) where: Base-Base interactions energy: -333.289 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.142 local terms energy: -135.264314 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -561.343048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143048 (E_RNA) where: Base-Base interactions energy: -314.712 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.381 local terms energy: -131.049288 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -519.770934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.770934 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.146 local terms energy: -116.576615 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -642.846948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.846948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446948 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.760 local terms energy: -155.039975 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -632.396131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.396131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996131 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.003 local terms energy: -165.045130 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -624.196619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.196619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796619 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -152.829 Base-Backbone interact. energy: -1.629 local terms energy: -155.715580 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -618.138814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.138814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.738814 (E_RNA) where: Base-Base interactions energy: -353.804 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.019 local terms energy: -150.915621 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -601.581663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381663 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.372 local terms energy: -137.764089 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -594.049139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449139 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.084 local terms energy: -147.214083 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -587.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.256585 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.001 local terms energy: -136.878294 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -588.789928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589928 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.527 local terms energy: -136.841933 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -550.363098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.163098 (E_RNA) where: Base-Base interactions energy: -312.868 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.909 local terms energy: -121.386333 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -552.709652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.909652 (E_RNA) where: Base-Base interactions energy: -310.462 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.734 local terms energy: -131.713673 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: -109.800 (S_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: 272 Temperature: 0.900000 Total energy: -639.339754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.339754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939754 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.778 local terms energy: -151.461370 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -650.750001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.750001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350001 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.286 local terms energy: -162.037560 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -639.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.867270 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.720 local terms energy: -158.501719 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -626.500013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.500013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100013 (E_RNA) where: Base-Base interactions energy: -354.506 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.048 local terms energy: -158.545633 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -603.265944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665944 (E_RNA) where: Base-Base interactions energy: -345.985 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.104 local terms energy: -145.576851 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -595.976034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.576034 (E_RNA) where: Base-Base interactions energy: -347.792 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.615 local terms energy: -134.169108 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -592.996312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596312 (E_RNA) where: Base-Base interactions energy: -347.125 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.451 local terms energy: -132.020809 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.161615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.761615 (E_RNA) where: Base-Base interactions energy: -333.772 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.352 local terms energy: -110.768861 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -583.492410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692410 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.133 local terms energy: -134.230816 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -541.971040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.371040 (E_RNA) where: Base-Base interactions energy: -294.038 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.549 local terms energy: -135.783775 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -648.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.850148 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.551 local terms energy: -156.612378 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -632.479625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.479625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279625 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -156.311 Base-Backbone interact. energy: -1.246 local terms energy: -156.639370 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -642.876500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.876500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476500 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.390 local terms energy: -159.904619 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -624.423404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.423404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823404 (E_RNA) where: Base-Base interactions energy: -352.569 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.211 local terms energy: -160.043356 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -595.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.044344 (E_RNA) where: Base-Base interactions energy: -342.265 where: short stacking energy: -137.053 Base-Backbone interact. energy: -1.317 local terms energy: -138.462939 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -611.674135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.474135 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.198 local terms energy: -129.783464 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -592.416028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016028 (E_RNA) where: Base-Base interactions energy: -346.745 where: short stacking energy: -142.652 Base-Backbone interact. energy: -1.383 local terms energy: -130.887998 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -589.554374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.354374 (E_RNA) where: Base-Base interactions energy: -332.422 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.934 local terms energy: -140.998589 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -592.024152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624152 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.150 local terms energy: -141.005403 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -556.432879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.032879 (E_RNA) where: Base-Base interactions energy: -316.779 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.954 local terms energy: -125.299572 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -636.494109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.494109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294109 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.743 local terms energy: -152.128406 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -638.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696862 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.853 local terms energy: -152.679048 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -634.323685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.323685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.123685 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.481 local terms energy: -154.848884 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -623.743499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.743499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543499 (E_RNA) where: Base-Base interactions energy: -351.791 where: short stacking energy: -146.982 Base-Backbone interact. energy: -1.523 local terms energy: -155.229256 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -615.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.288959 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.321 local terms energy: -148.622957 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -601.628703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028703 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.358 local terms energy: -151.071260 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -586.161156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961156 (E_RNA) where: Base-Base interactions energy: -335.975 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.424 local terms energy: -134.561639 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -594.885593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485593 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.488 local terms energy: -135.782430 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -570.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450407 (E_RNA) where: Base-Base interactions energy: -325.860 where: short stacking energy: -136.828 Base-Backbone interact. energy: -1.323 local terms energy: -131.267613 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -585.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332025 (E_RNA) where: Base-Base interactions energy: -341.592 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.856 local terms energy: -130.169159 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -641.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832812 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.422 local terms energy: -159.640233 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -635.134272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.934272 (E_RNA) where: Base-Base interactions energy: -375.343 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.374 local terms energy: -144.216856 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -620.127248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.127248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.527248 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -139.084 Base-Backbone interact. energy: -1.550 local terms energy: -147.179180 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: -111.600 (S_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: 275 Temperature: 1.050000 Total energy: -620.198182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.198182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598182 (E_RNA) where: Base-Base interactions energy: -354.692 where: short stacking energy: -147.987 Base-Backbone interact. energy: 0.420 local terms energy: -154.326045 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -604.873805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.673805 (E_RNA) where: Base-Base interactions energy: -348.577 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.213 local terms energy: -141.983954 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -582.330937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.130937 (E_RNA) where: Base-Base interactions energy: -329.977 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.598 local terms energy: -136.555803 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -588.906658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506658 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.164 local terms energy: -146.564354 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -598.426202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826202 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.937 local terms energy: -144.358025 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -567.935754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.135754 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -137.338 Base-Backbone interact. energy: -1.609 local terms energy: -122.243404 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -578.658349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.858349 (E_RNA) where: Base-Base interactions energy: -331.169 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.770 local terms energy: -137.698490 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -635.367463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.367463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767463 (E_RNA) where: Base-Base interactions energy: -355.918 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.037 local terms energy: -167.811978 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -635.537583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.537583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.137583 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.011 local terms energy: -152.979942 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -630.006232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.006232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806232 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.057 local terms energy: -153.228853 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -621.855547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.855547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255547 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.430 local terms energy: -145.783719 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -599.624031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.224031 (E_RNA) where: Base-Base interactions energy: -346.292 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.299 local terms energy: -139.632759 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -599.708164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.108164 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.614 local terms energy: -139.966828 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -577.953007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353007 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.358 local terms energy: -133.087962 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -579.694107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.294107 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.447 local terms energy: -139.631892 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -567.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.131159 (E_RNA) where: Base-Base interactions energy: -332.478 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.438 local terms energy: -125.215054 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -545.973848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.373848 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -124.879 Base-Backbone interact. energy: -1.127 local terms energy: -130.072959 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -636.684845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.684845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.484845 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.828 local terms energy: -157.939392 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -634.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824902 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -144.791 Base-Backbone interact. energy: -1.342 local terms energy: -153.969411 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -621.223802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.223802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.023802 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.297 local terms energy: -142.784365 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -617.787349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587349 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.575 local terms energy: -149.769494 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -614.024033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.024033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424033 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.001 local terms energy: -154.794660 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -597.264722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.864722 (E_RNA) where: Base-Base interactions energy: -351.426 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.113 local terms energy: -132.325901 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -586.777153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177153 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.734 local terms energy: -138.521217 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -588.993779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393779 (E_RNA) where: Base-Base interactions energy: -341.918 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.306 local terms energy: -135.615894 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -564.102996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.502996 (E_RNA) where: Base-Base interactions energy: -331.109 where: short stacking energy: -129.440 Base-Backbone interact. energy: 1.978 local terms energy: -123.371843 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -559.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879508 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.586 local terms energy: -132.693398 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -639.234204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.234204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434204 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.123 local terms energy: -152.462187 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: -109.800 (S_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: 278 Temperature: 0.950000 Total energy: -627.575561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.575561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.375561 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.350 local terms energy: -148.499035 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -631.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254897 (E_RNA) where: Base-Base interactions energy: -366.221 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.231 local terms energy: -152.235981 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -602.404764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804764 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -134.097 Base-Backbone interact. energy: -1.066 local terms energy: -139.168421 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -617.135593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535593 (E_RNA) where: Base-Base interactions energy: -354.337 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.513 local terms energy: -150.685047 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -580.476469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276469 (E_RNA) where: Base-Base interactions energy: -329.019 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.512 local terms energy: -136.800412 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -610.884084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684084 (E_RNA) where: Base-Base interactions energy: -354.247 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.757 local terms energy: -140.680116 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -564.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.629661 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -129.388 Base-Backbone interact. energy: -1.352 local terms energy: -127.486608 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -580.388485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.988485 (E_RNA) where: Base-Base interactions energy: -339.798 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.041 local terms energy: -127.149490 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -545.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.956036 (E_RNA) where: Base-Base interactions energy: -308.327 where: short stacking energy: -120.743 Base-Backbone interact. energy: 1.151 local terms energy: -130.779280 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -642.912612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712612 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.876 local terms energy: -160.166455 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -645.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100224 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.594 local terms energy: -173.079801 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -624.109255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.109255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909255 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.252 local terms energy: -144.649285 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -626.325080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.325080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725080 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -146.764 Base-Backbone interact. energy: -1.050 local terms energy: -152.200236 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -621.164360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.164360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764360 (E_RNA) where: Base-Base interactions energy: -351.288 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.161 local terms energy: -156.315974 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -594.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122206 (E_RNA) where: Base-Base interactions energy: -336.790 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.403 local terms energy: -141.929306 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -594.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311731 (E_RNA) where: Base-Base interactions energy: -338.928 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.651 local terms energy: -144.691146 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -578.942812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342812 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.847 local terms energy: -137.664857 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -587.560275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.360275 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.777 local terms energy: -139.783947 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -558.372428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.172428 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.105 local terms energy: -127.815383 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -645.117374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.117374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717374 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.002 local terms energy: -160.170469 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -643.068024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.068024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868024 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.432 local terms energy: -164.640660 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -622.755952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.555952 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.175 local terms energy: -142.214302 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -625.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.939796 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.146 local terms energy: -149.754735 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -605.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296016 (E_RNA) where: Base-Base interactions energy: -341.894 where: short stacking energy: -143.092 Base-Backbone interact. energy: -1.230 local terms energy: -151.171573 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -596.086364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.686364 (E_RNA) where: Base-Base interactions energy: -349.920 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.397 local terms energy: -132.369181 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -590.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.723259 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.315 local terms energy: -128.130883 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: -108.000 (S_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: 280 Temperature: 1.250000 Total energy: -559.541254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.941254 (E_RNA) where: Base-Base interactions energy: -326.560 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.431 local terms energy: -120.950264 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -602.351851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151851 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.597 local terms energy: -142.298459 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -542.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.070518 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -129.320 Base-Backbone interact. energy: 0.095 local terms energy: -109.926624 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -638.570777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.570777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370777 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.045 local terms energy: -156.139802 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -642.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712386 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -151.477 Base-Backbone interact. energy: -1.840 local terms energy: -156.726253 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: -111.600 (S_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: 281 Temperature: 1.000000 Total energy: -635.787247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587247 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.758569 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -610.485408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085408 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -145.600 Base-Backbone interact. energy: -1.639 local terms energy: -141.754377 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -622.391797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.391797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991797 (E_RNA) where: Base-Base interactions energy: -352.143 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -156.846865 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -113.400 (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: 281 Temperature: 1.150000 Total energy: -607.703100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.503100 (E_RNA) where: Base-Base interactions energy: -350.881 where: short stacking energy: -144.922 Base-Backbone interact. energy: -1.176 local terms energy: -140.576052 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -590.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.159799 (E_RNA) where: Base-Base interactions energy: -337.068 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.213 local terms energy: -146.878901 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -570.862497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862497 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.194 local terms energy: -133.901124 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -553.173870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773870 (E_RNA) where: Base-Base interactions energy: -307.208 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.922 local terms energy: -131.644499 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -538.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.895110 (E_RNA) where: Base-Base interactions energy: -310.711 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.613 local terms energy: -113.571308 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -636.041318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.041318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.841318 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.315 local terms energy: -156.185397 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -643.844101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.844101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644101 (E_RNA) where: Base-Base interactions energy: -361.816 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.033 local terms energy: -167.270415 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -636.557026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.557026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157026 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.447550 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -609.734096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534096 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -146.765 Base-Backbone interact. energy: 0.056 local terms energy: -149.561976 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -606.807069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407069 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -151.386 Base-Backbone interact. energy: -1.123 local terms energy: -138.633114 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -617.945327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.945327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345327 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.174 local terms energy: -139.035849 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -603.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.887720 (E_RNA) where: Base-Base interactions energy: -348.040 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.721 local terms energy: -139.126172 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -585.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832738 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.635 local terms energy: -130.648816 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -560.091387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.691387 (E_RNA) where: Base-Base interactions energy: -321.640 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.136 local terms energy: -124.915753 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: -113.400 (S_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: 282 Temperature: 1.350000 Total energy: -544.451959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.851959 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -124.224 Base-Backbone interact. energy: 0.871 local terms energy: -120.371963 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -648.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625559 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.139 local terms energy: -156.043509 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -637.856531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.856531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.656531 (E_RNA) where: Base-Base interactions energy: -352.302 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.341 local terms energy: -170.012904 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -645.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293143 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.220 local terms energy: -163.435969 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -622.137886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.137886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937886 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -154.983 Base-Backbone interact. energy: -1.636 local terms energy: -151.710436 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -588.231075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.831075 (E_RNA) where: Base-Base interactions energy: -331.516 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.089 local terms energy: -143.225740 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -603.749751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349751 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -145.078 Base-Backbone interact. energy: -1.405 local terms energy: -131.605533 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -598.840840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440840 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.555 local terms energy: -149.167026 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -580.260009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.260009 (E_RNA) where: Base-Base interactions energy: -341.442 where: short stacking energy: -130.496 Base-Backbone interact. energy: -1.095 local terms energy: -129.722286 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -556.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.597685 (E_RNA) where: Base-Base interactions energy: -313.206 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.232 local terms energy: -130.159398 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -113.400 (S_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: 283 Temperature: 1.350000 Total energy: -537.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.935252 (E_RNA) where: Base-Base interactions energy: -301.904 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.300 local terms energy: -121.731051 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -653.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735448 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.614 local terms energy: -165.709906 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -623.319071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.319071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.119071 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.092 local terms energy: -146.270574 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -632.313896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.313896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913896 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -153.798 Base-Backbone interact. energy: 0.312 local terms energy: -159.112524 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -636.598867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.598867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398867 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -160.893 Base-Backbone interact. energy: -1.024 local terms energy: -148.096780 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: -115.200 (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: 284 Temperature: 1.100000 Total energy: -606.854002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.254002 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.270 local terms energy: -154.377574 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -607.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.363680 (E_RNA) where: Base-Base interactions energy: -346.593 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.143 local terms energy: -151.414519 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -589.970286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.770286 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -141.637 Base-Backbone interact. energy: 2.558 local terms energy: -131.182148 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -565.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.499482 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -136.828 Base-Backbone interact. energy: -1.080 local terms energy: -132.041992 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -562.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.475843 (E_RNA) where: Base-Base interactions energy: -319.592 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.037 local terms energy: -134.846854 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -525.922438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.322438 (E_RNA) where: Base-Base interactions energy: -295.250 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.016 local terms energy: -119.056536 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -653.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886281 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -155.322 Base-Backbone interact. energy: 0.023 local terms energy: -165.299319 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -642.315558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.315558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.115558 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -152.393 Base-Backbone interact. energy: -2.100 local terms energy: -158.293248 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -630.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173768 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.493 local terms energy: -153.642947 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -628.960664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.960664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560664 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.018 local terms energy: -149.424536 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -614.192769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.192769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992769 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.399 local terms energy: -141.892209 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -608.507769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107769 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.104 local terms energy: -143.205063 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -602.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.551574 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.007 local terms energy: -134.974288 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -573.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.486170 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.031 local terms energy: -135.085551 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -571.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.117761 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -117.146 Base-Backbone interact. energy: -0.082 local terms energy: -147.247302 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -534.454567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.254567 (E_RNA) where: Base-Base interactions energy: -304.611 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.937 local terms energy: -114.698292 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: -115.200 (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: 286 Temperature: 0.900000 Total energy: -649.212978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012978 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -156.925 Base-Backbone interact. energy: -1.859 local terms energy: -154.249066 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -643.386850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.386850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986850 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.427 local terms energy: -163.778361 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -638.282768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.282768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.082768 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.633 local terms energy: -155.884893 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -617.217165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.217165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817165 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.515 local terms energy: -139.880766 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -623.885090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.885090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685090 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.644 local terms energy: -141.923416 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -598.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.361445 (E_RNA) where: Base-Base interactions energy: -332.848 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.499 local terms energy: -152.568590 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -603.036207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636207 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -151.050 Base-Backbone interact. energy: 0.314 local terms energy: -144.247358 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -580.167741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.167741 (E_RNA) where: Base-Base interactions energy: -331.764 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.209 local terms energy: -140.194334 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -585.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.701635 (E_RNA) where: Base-Base interactions energy: -331.802 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.374 local terms energy: -141.525259 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -513.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.935352 (E_RNA) where: Base-Base interactions energy: -286.794 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.384 local terms energy: -119.756853 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -647.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609772 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.003 local terms energy: -159.198070 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -639.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065317 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.050 local terms energy: -161.131167 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -631.510835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310835 (E_RNA) where: Base-Base interactions energy: -360.360 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.295 local terms energy: -155.656335 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -613.635633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.635633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235633 (E_RNA) where: Base-Base interactions energy: -352.287 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.165 local terms energy: -146.783774 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -615.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391157 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -145.379 Base-Backbone interact. energy: -1.075 local terms energy: -149.169356 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -606.016488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416488 (E_RNA) where: Base-Base interactions energy: -350.138 where: short stacking energy: -151.255 Base-Backbone interact. energy: -1.482 local terms energy: -144.036443 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -580.886012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286012 (E_RNA) where: Base-Base interactions energy: -328.455 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.906 local terms energy: -139.924457 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -584.266216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666216 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.025 local terms energy: -132.715898 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -575.933312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.933312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.133312 (E_RNA) where: Base-Base interactions energy: -324.634 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.888 local terms energy: -140.611344 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -505.459217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.459217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.459217 (E_RNA) where: Base-Base interactions energy: -287.392 where: short stacking energy: -111.499 Base-Backbone interact. energy: 1.487 local terms energy: -111.554558 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -651.755907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.755907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.555907 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.003 local terms energy: -161.399067 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -643.830364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.830364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430364 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -156.510 Base-Backbone interact. energy: 0.416 local terms energy: -157.526421 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -628.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036020 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.164 local terms energy: -162.743325 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -621.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609484 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.819 local terms energy: -148.017423 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: -115.200 (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: 288 Temperature: 1.100000 Total energy: -598.127613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727613 (E_RNA) where: Base-Base interactions energy: -349.618 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.992 local terms energy: -134.116761 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -593.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797055 (E_RNA) where: Base-Base interactions energy: -343.193 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.167 local terms energy: -135.437088 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -613.266157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866157 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.251 local terms energy: -148.048936 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -571.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.557713 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.036 local terms energy: -142.811617 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -561.667059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.867059 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.135 local terms energy: -125.675960 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -513.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.194821 (E_RNA) where: Base-Base interactions energy: -287.815 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.256 local terms energy: -116.123858 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: -109.800 (S_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: -652.034039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.034039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634039 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.060 local terms energy: -162.797642 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -639.095477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.095477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895477 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.401 local terms energy: -147.024237 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -640.835703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.835703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635703 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.323 local terms energy: -153.506551 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -626.123332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.123332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723332 (E_RNA) where: Base-Base interactions energy: -349.702 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.613 local terms energy: -162.408074 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -601.487202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287202 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -124.701 Base-Backbone interact. energy: -0.216 local terms energy: -138.215426 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -607.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.158054 (E_RNA) where: Base-Base interactions energy: -344.708 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.257 local terms energy: -149.193546 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -586.178893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.978893 (E_RNA) where: Base-Base interactions energy: -331.214 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.472 local terms energy: -139.903420 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -570.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.335889 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.325 local terms energy: -144.702991 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -593.567200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967200 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.964 local terms energy: -141.284173 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -541.319119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.519119 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.618 local terms energy: -120.720202 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: -109.800 (S_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: 290 Temperature: 0.900000 Total energy: -649.077880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.077880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877880 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.955 local terms energy: -164.711384 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -643.003534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.003534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803534 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.375 local terms energy: -154.467381 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -624.415677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.415677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215677 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.090 local terms energy: -139.435258 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -621.372933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.372933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172933 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.282 local terms energy: -147.560174 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -601.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.238330 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.345 local terms energy: -134.975658 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -592.501813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.301813 (E_RNA) where: Base-Base interactions energy: -341.643 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.160 local terms energy: -135.497853 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -589.028012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628012 (E_RNA) where: Base-Base interactions energy: -329.999 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.635 local terms energy: -145.095368 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -579.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427417 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.151 local terms energy: -143.868388 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -578.701379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501379 (E_RNA) where: Base-Base interactions energy: -327.773 where: short stacking energy: -130.275 Base-Backbone interact. energy: 2.463 local terms energy: -138.192300 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -526.254325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.854325 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.403 local terms energy: -113.988226 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -648.232439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.232439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032439 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.259 local terms energy: -166.440927 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -636.395822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.395822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995822 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.372 local terms energy: -159.910341 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -632.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583329 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.433 local terms energy: -159.731799 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -618.959852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.959852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759852 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.002 local terms energy: -147.593972 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -608.876945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276945 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.233 local terms energy: -144.206381 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -602.560644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360644 (E_RNA) where: Base-Base interactions energy: -344.196 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.013 local terms energy: -143.152090 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -589.778591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578591 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.294 local terms energy: -138.576411 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -564.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.388049 (E_RNA) where: Base-Base interactions energy: -329.907 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.021 local terms energy: -123.460657 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -570.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.216489 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.518 local terms energy: -124.473446 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: -113.400 (S_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: 291 Temperature: 1.350000 Total energy: -516.571750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.171750 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.857 local terms energy: -106.923489 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -644.027134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.027134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627134 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.122 local terms energy: -154.802457 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -639.420883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220883 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.395 local terms energy: -155.417484 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -629.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.994869 (E_RNA) where: Base-Base interactions energy: -361.489 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.055 local terms energy: -158.473871 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -615.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.001838 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.306 local terms energy: -153.598536 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -615.987244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.987244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.787244 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -144.117 Base-Backbone interact. energy: -1.009 local terms energy: -135.479520 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -598.705571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305571 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.281 local terms energy: -128.679138 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -576.628486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228486 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.053 local terms energy: -141.452785 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -579.786703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386703 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.548 local terms energy: -136.806009 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -555.684410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284410 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.152 local terms energy: -123.848377 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: -113.400 (S_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: 292 Temperature: 1.350000 Total energy: -528.906261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.906261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.306261 (E_RNA) where: Base-Base interactions energy: -297.670 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.215 local terms energy: -119.421252 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -647.509608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.509608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309608 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.618 local terms energy: -152.408910 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -632.648303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.648303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248303 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.023 local terms energy: -152.421423 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -634.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995923 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.027 local terms energy: -151.345222 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -620.421853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221853 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.440 local terms energy: -143.115410 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -616.325219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925219 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.592 local terms energy: -139.848897 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -580.740164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540164 (E_RNA) where: Base-Base interactions energy: -328.375 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.485 local terms energy: -136.679509 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -572.705445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.105445 (E_RNA) where: Base-Base interactions energy: -320.568 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.017 local terms energy: -140.975628 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.968385 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -126.297 Base-Backbone interact. energy: -1.217 local terms energy: -122.887355 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -570.391482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.391482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.991482 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -124.164 Base-Backbone interact. energy: -1.236 local terms energy: -125.399813 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: -113.400 (S_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: 293 Temperature: 1.350000 Total energy: -522.054795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054795 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.047 local terms energy: -133.650567 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -630.598201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398201 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -139.441 Base-Backbone interact. energy: -1.046 local terms energy: -157.121880 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -634.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507620 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.130 local terms energy: -156.235726 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -608.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045443 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -144.771 Base-Backbone interact. energy: -1.638 local terms energy: -145.170736 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: -111.600 (S_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: 294 Temperature: 1.050000 Total energy: -614.365830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.165830 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -145.288 Base-Backbone interact. energy: 1.517 local terms energy: -153.242399 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -596.159751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.559751 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -141.244 Base-Backbone interact. energy: 0.183 local terms energy: -151.932707 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -587.898319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698319 (E_RNA) where: Base-Base interactions energy: -347.649 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.158 local terms energy: -124.890781 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -568.528103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128103 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.054 local terms energy: -139.565930 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -565.416158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.816158 (E_RNA) where: Base-Base interactions energy: -328.601 where: short stacking energy: -134.024 Base-Backbone interact. energy: -1.257 local terms energy: -123.958149 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -535.328221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.128221 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.179 local terms energy: -118.708366 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -562.189192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.589192 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -126.686 Base-Backbone interact. energy: -1.155 local terms energy: -141.722432 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -635.348525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.348525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148525 (E_RNA) where: Base-Base interactions energy: -368.530 where: short stacking energy: -140.876 Base-Backbone interact. energy: -2.064 local terms energy: -149.554520 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -616.066559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.066559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866559 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.721 local terms energy: -144.071288 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -630.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067613 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.676 local terms energy: -148.626253 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -620.615401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415401 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.176 local terms energy: -152.907672 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -605.459945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259945 (E_RNA) where: Base-Base interactions energy: -343.666 where: short stacking energy: -140.365 Base-Backbone interact. energy: -1.015 local terms energy: -145.578554 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.704843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.504843 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.200 local terms energy: -131.459773 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -595.801126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001126 (E_RNA) where: Base-Base interactions energy: -343.457 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.172 local terms energy: -143.450854 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.003791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.603791 (E_RNA) where: Base-Base interactions energy: -317.005 where: short stacking energy: -134.665 Base-Backbone interact. energy: 0.028 local terms energy: -128.625958 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -539.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799827 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.371 local terms energy: -114.960844 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -566.469616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069616 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -123.831 Base-Backbone interact. energy: 1.521 local terms energy: -147.542152 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -636.792542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.792542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592542 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.194 local terms energy: -153.406070 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -646.129861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.129861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729861 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -148.103 Base-Backbone interact. energy: -1.154 local terms energy: -154.700763 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -638.877710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.877710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677710 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.010 local terms energy: -161.263029 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -624.590269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.590269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190269 (E_RNA) where: Base-Base interactions energy: -365.197 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.369 local terms energy: -145.914288 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -602.057056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457056 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.869 local terms energy: -138.516000 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -595.433540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.233540 (E_RNA) where: Base-Base interactions energy: -345.978 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.241 local terms energy: -134.014484 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -590.684313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.284313 (E_RNA) where: Base-Base interactions energy: -330.345 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.061 local terms energy: -147.563536 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.016160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.416160 (E_RNA) where: Base-Base interactions energy: -323.472 where: short stacking energy: -133.614 Base-Backbone interact. energy: 1.515 local terms energy: -122.459126 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -564.154585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.754585 (E_RNA) where: Base-Base interactions energy: -311.314 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.643 local terms energy: -139.563043 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -537.814230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.814230 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.108 local terms energy: -123.101022 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -654.320789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.320789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120789 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.180 local terms energy: -163.002542 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -647.767632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.767632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567632 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -159.251 Base-Backbone interact. energy: -1.179 local terms energy: -158.300414 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -641.894428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.894428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694428 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.827068 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -607.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194687 (E_RNA) where: Base-Base interactions energy: -342.632 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.310 local terms energy: -149.252370 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -608.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330517 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.238 local terms energy: -139.455426 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: -108.000 (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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -599.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.637057 (E_RNA) where: Base-Base interactions energy: -341.114 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.904 local terms energy: -143.619612 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -575.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973851 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.550 local terms energy: -121.568934 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -586.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.081019 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.667 local terms energy: -139.375824 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -577.135748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735748 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.217 local terms energy: -138.395526 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: -113.400 (S_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: 297 Temperature: 1.350000 Total energy: -536.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.756992 (E_RNA) where: Base-Base interactions energy: -304.060 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.354 local terms energy: -124.776642 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -642.043355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.043355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.843355 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.304 local terms energy: -157.095729 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -634.986315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.986315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786315 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.767 local terms energy: -153.317255 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -627.923258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.923258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723258 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.149 local terms energy: -154.930674 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -616.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665808 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.733 local terms energy: -143.070280 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -604.760187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360187 (E_RNA) where: Base-Base interactions energy: -346.192 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.623 local terms energy: -144.545289 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: -113.400 (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: 298 Temperature: 1.150000 Total energy: -600.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248307 (E_RNA) where: Base-Base interactions energy: -350.850 where: short stacking energy: -134.914 Base-Backbone interact. energy: -0.336 local terms energy: -136.062277 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -557.921957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.321957 (E_RNA) where: Base-Base interactions energy: -307.036 where: short stacking energy: -111.859 Base-Backbone interact. energy: -1.500 local terms energy: -137.786577 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.080291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.880291 (E_RNA) where: Base-Base interactions energy: -328.969 where: short stacking energy: -130.808 Base-Backbone interact. energy: 1.291 local terms energy: -121.202134 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -584.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.905541 (E_RNA) where: Base-Base interactions energy: -327.363 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.117 local terms energy: -154.425709 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -541.877454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.877454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077454 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -132.784 Base-Backbone interact. energy: 3.377 local terms energy: -118.329649 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: -109.800 (S_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: 299 Temperature: 0.900000 Total energy: -642.359230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.359230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.959230 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.635 local terms energy: -153.293974 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -640.959071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759071 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.325 local terms energy: -161.547185 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -634.264704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.264704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064704 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -145.871 Base-Backbone interact. energy: 0.512 local terms energy: -152.427747 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -625.209627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.209627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809627 (E_RNA) where: Base-Base interactions energy: -369.591 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.724 local terms energy: -141.494684 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -607.172048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.772048 (E_RNA) where: Base-Base interactions energy: -348.557 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.045 local terms energy: -145.170075 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: -113.400 (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: 299 Temperature: 1.150000 Total energy: -596.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.733910 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.270 local terms energy: -138.574296 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073289 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.683 local terms energy: -124.199174 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -586.045202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445202 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.360 local terms energy: -146.264697 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -562.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.467489 (E_RNA) where: Base-Base interactions energy: -317.023 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.272 local terms energy: -133.173046 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -539.300690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.300690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.900690 (E_RNA) where: Base-Base interactions energy: -325.624 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.206 local terms energy: -100.070760 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -638.631073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431073 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.728 local terms energy: -159.273900 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -632.286843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.286843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086843 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.002 local terms energy: -145.210655 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -632.993419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.993419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593419 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.228 local terms energy: -157.136086 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -630.001476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.001476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801476 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.135 local terms energy: -154.366059 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -612.568261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368261 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.781 local terms energy: -141.145986 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -592.410652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010652 (E_RNA) where: Base-Base interactions energy: -343.881 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.111 local terms energy: -135.018155 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -585.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942506 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -129.255 Base-Backbone interact. energy: -1.222 local terms energy: -153.670888 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.088650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.888650 (E_RNA) where: Base-Base interactions energy: -335.237 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.104 local terms energy: -113.148884 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -577.155168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.555168 (E_RNA) where: Base-Base interactions energy: -325.844 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.845 local terms energy: -138.865565 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -545.256002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.856002 (E_RNA) where: Base-Base interactions energy: -317.836 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.469 local terms energy: -113.551084 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -635.704032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.704032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504032 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.334 local terms energy: -141.444458 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -647.003033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.003033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803033 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.704 local terms energy: -159.215652 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -627.152263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952263 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.002 local terms energy: -159.227890 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -600.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350987 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.240 local terms energy: -149.650008 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -115.200 (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: 301 Temperature: 1.100000 Total energy: -621.481238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.481238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881238 (E_RNA) where: Base-Base interactions energy: -359.346 where: short stacking energy: -145.802 Base-Backbone interact. energy: 0.055 local terms energy: -150.887598 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -597.239430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839430 (E_RNA) where: Base-Base interactions energy: -338.576 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.023 local terms energy: -146.438737 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -581.770018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.970018 (E_RNA) where: Base-Base interactions energy: -339.554 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.671 local terms energy: -131.745052 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -582.728936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128936 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -135.708 Base-Backbone interact. energy: -0.463 local terms energy: -140.033123 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -562.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636088 (E_RNA) where: Base-Base interactions energy: -317.476 where: short stacking energy: -125.855 Base-Backbone interact. energy: 1.653 local terms energy: -132.813533 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -566.193673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.593673 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.102 local terms energy: -123.355714 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -657.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606292 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -159.277 Base-Backbone interact. energy: 0.660 local terms energy: -162.427634 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -643.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.620153 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.466 local terms energy: -151.887349 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -612.505145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.505145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705145 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.054 local terms energy: -155.213491 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -625.631410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.631410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431411 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.044 local terms energy: -157.158424 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -617.576986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.576986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176986 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -147.705 Base-Backbone interact. energy: 1.433 local terms energy: -155.651048 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -608.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601058 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.480 local terms energy: -134.117659 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -572.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312961 (E_RNA) where: Base-Base interactions energy: -325.631 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.588 local terms energy: -135.094595 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -111.600 (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: 302 Temperature: 1.250000 Total energy: -575.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.565373 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.335 local terms energy: -124.154884 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -562.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201843 (E_RNA) where: Base-Base interactions energy: -316.648 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.190 local terms energy: -135.364439 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -560.756513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556513 (E_RNA) where: Base-Base interactions energy: -337.337 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.501 local terms energy: -116.718616 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -653.347740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.347740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147740 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.249 local terms energy: -168.412422 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -635.660591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.660591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260591 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.689 local terms energy: -154.092949 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -623.866718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.666718 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -148.699 Base-Backbone interact. energy: 0.105 local terms energy: -152.578961 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -640.029497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.029497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629497 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.403 local terms energy: -163.152990 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -621.722336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.722336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122336 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -151.384 Base-Backbone interact. energy: -1.094 local terms energy: -154.179993 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -595.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.191157 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.133 local terms energy: -143.376267 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -579.566353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.366353 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.158 local terms energy: -127.858588 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -577.564016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.164016 (E_RNA) where: Base-Base interactions energy: -325.401 where: short stacking energy: -135.399 Base-Backbone interact. energy: 0.361 local terms energy: -139.124089 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -561.398651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.198651 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.139 local terms energy: -132.960191 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -556.278169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.878169 (E_RNA) where: Base-Base interactions energy: -322.775 where: short stacking energy: -126.622 Base-Backbone interact. energy: -1.297 local terms energy: -119.145661 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -648.477496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.077496 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.302 local terms energy: -165.689558 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -645.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.412601 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.075 local terms energy: -165.246688 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -646.000265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.000265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600265 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.102 local terms energy: -170.835219 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: -113.400 (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: 304 Temperature: 1.050000 Total energy: -623.153451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.153451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953451 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.310 local terms energy: -142.145741 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -115.200 (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: 304 Temperature: 1.100000 Total energy: -603.520875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.120875 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -139.952 Base-Backbone interact. energy: -1.339 local terms energy: -140.668976 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -612.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982906 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.286 local terms energy: -134.188785 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.023859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.223859 (E_RNA) where: Base-Base interactions energy: -323.367 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.439 local terms energy: -137.417139 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -570.330614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.130614 (E_RNA) where: Base-Base interactions energy: -327.588 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.507 local terms energy: -127.035666 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -583.889104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489104 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.598 local terms energy: -139.324191 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -552.687560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.287560 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.602 local terms energy: -131.013418 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -639.180593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.180593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580593 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.758 local terms energy: -161.093490 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -651.520872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.520872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120872 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.460 local terms energy: -167.750859 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -633.379998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.379998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.179998 (E_RNA) where: Base-Base interactions energy: -360.886 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.435 local terms energy: -156.859591 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -616.544594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.544594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.344594 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.792 local terms energy: -150.461067 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -596.922354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722354 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.207 local terms energy: -142.224084 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -606.976057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776057 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.923 local terms energy: -140.817177 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -605.772905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572905 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.258 local terms energy: -134.280687 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -580.986217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.786217 (E_RNA) where: Base-Base interactions energy: -325.588 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.984 local terms energy: -139.213885 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -551.628281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.028281 (E_RNA) where: Base-Base interactions energy: -312.062 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.113 local terms energy: -127.853715 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -553.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.928171 (E_RNA) where: Base-Base interactions energy: -331.114 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.952 local terms energy: -109.862148 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -653.269506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.269506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069506 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.819 local terms energy: -169.008147 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -643.970632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.970632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770632 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.827 local terms energy: -155.907194 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -643.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101317 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -148.210 Base-Backbone interact. energy: 0.511 local terms energy: -150.839017 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -613.002972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802972 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.278 local terms energy: -146.310829 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -619.082837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.082837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.682837 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.522 local terms energy: -144.132439 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.724086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.324086 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.230 local terms energy: -134.333722 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -579.369370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.969370 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -123.385 Base-Backbone interact. energy: -0.307 local terms energy: -132.345608 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -578.600955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000955 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.341 local terms energy: -138.910332 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -548.519778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119778 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.432 local terms energy: -113.660685 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -583.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960242 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -138.476 Base-Backbone interact. energy: 0.054 local terms energy: -134.945853 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -649.556488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.556488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356488 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.362 local terms energy: -155.343198 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -648.490553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.490553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290553 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.698 local terms energy: -152.876517 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -632.394350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.394350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.994350 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.149 local terms energy: -161.540123 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -113.400 (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: 307 Temperature: 1.050000 Total energy: -612.930143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730143 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -153.026 Base-Backbone interact. energy: 4.092 local terms energy: -142.816241 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: -115.200 (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: 307 Temperature: 1.100000 Total energy: -594.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602640 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.996 local terms energy: -136.502307 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -590.315447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.115447 (E_RNA) where: Base-Base interactions energy: -336.909 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.389 local terms energy: -137.817954 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -573.009755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.409755 (E_RNA) where: Base-Base interactions energy: -320.714 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.582 local terms energy: -140.113381 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -574.203425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003425 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.660 local terms energy: -132.837996 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -569.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.195347 (E_RNA) where: Base-Base interactions energy: -337.047 where: short stacking energy: -132.760 Base-Backbone interact. energy: 0.553 local terms energy: -117.700679 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -549.712971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.112971 (E_RNA) where: Base-Base interactions energy: -314.740 where: short stacking energy: -119.475 Base-Backbone interact. energy: -1.309 local terms energy: -122.063548 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -652.144611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944611 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.668 local terms energy: -155.351539 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -115.200 (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: 308 Temperature: 0.950000 Total energy: -644.197430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.197430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797430 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.898 local terms energy: -159.865071 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -642.046617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.046617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846617 (E_RNA) where: Base-Base interactions energy: -369.733 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.462 local terms energy: -156.652039 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -618.775317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.775317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175317 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.702 local terms energy: -150.644949 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -606.352584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.152584 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.946 local terms energy: -142.689039 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -597.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470714 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.488 local terms energy: -142.628520 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -565.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291171 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -122.296 Base-Backbone interact. energy: -1.548 local terms energy: -130.567261 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -579.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.177528 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.773 local terms energy: -134.936224 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -580.771036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.571036 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.747 local terms energy: -138.297133 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -559.581124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.981124 (E_RNA) where: Base-Base interactions energy: -313.658 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.407 local terms energy: -133.915934 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -643.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.784885 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.221 local terms energy: -151.349613 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -638.941985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.941985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.741985 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.225 local terms energy: -153.169345 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -638.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631449 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.592 local terms energy: -156.697877 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -599.325100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125100 (E_RNA) where: Base-Base interactions energy: -332.562 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.280 local terms energy: -151.789042 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -594.152247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352247 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.220 local terms energy: -141.371239 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: -109.800 (S_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: 309 Temperature: 1.150000 Total energy: -585.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.063487 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.477 local terms energy: -139.740414 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -579.700916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500916 (E_RNA) where: Base-Base interactions energy: -332.039 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.156 local terms energy: -132.306520 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -574.587951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.987951 (E_RNA) where: Base-Base interactions energy: -330.239 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.504 local terms energy: -132.245086 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -550.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.998556 (E_RNA) where: Base-Base interactions energy: -297.420 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.086 local terms energy: -145.492634 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -558.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.316607 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -133.499 Base-Backbone interact. energy: 0.423 local terms energy: -126.289714 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -654.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747586 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.240 local terms energy: -157.039120 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -650.076155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.076155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876155 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.322 local terms energy: -151.955408 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -618.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.267368 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.009 local terms energy: -157.541699 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -621.212164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.212164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012164 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.795 local terms energy: -148.648669 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: -115.200 (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: 310 Temperature: 1.100000 Total energy: -606.306844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106844 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.108 local terms energy: -132.027632 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -581.300534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500534 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.635 local terms energy: -135.727366 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: -109.800 (S_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: 310 Temperature: 1.200000 Total energy: -580.370539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970539 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.421 local terms energy: -138.550111 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -563.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663030 (E_RNA) where: Base-Base interactions energy: -332.429 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.141 local terms energy: -123.093100 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.190672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390672 (E_RNA) where: Base-Base interactions energy: -321.806 where: short stacking energy: -133.157 Base-Backbone interact. energy: 0.169 local terms energy: -126.753866 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -561.521559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.121559 (E_RNA) where: Base-Base interactions energy: -334.358 where: short stacking energy: -132.058 Base-Backbone interact. energy: 2.537 local terms energy: -117.607831 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -657.038652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.038652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838652 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.126 local terms energy: -161.758721 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -637.445813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.445813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245813 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.849 local terms energy: -158.414163 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -633.962765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.962765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762765 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.642 local terms energy: -150.579902 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -611.732743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532743 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.475 local terms energy: -140.668202 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -607.420634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.420634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220634 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -135.537 Base-Backbone interact. energy: 0.182 local terms energy: -137.820059 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -584.228758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.828758 (E_RNA) where: Base-Base interactions energy: -338.186 where: short stacking energy: -135.005 Base-Backbone interact. energy: -1.297 local terms energy: -131.346374 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -586.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235235 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.588 local terms energy: -136.767635 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -563.093442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.693442 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.982 local terms energy: -119.436613 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.661727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261727 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.717 local terms energy: -117.472672 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -539.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859456 (E_RNA) where: Base-Base interactions energy: -294.241 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.496 local terms energy: -131.122936 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -645.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775577 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.007 local terms energy: -159.798045 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -630.004695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804695 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -153.942 Base-Backbone interact. energy: -2.647 local terms energy: -140.341516 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -613.274673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874673 (E_RNA) where: Base-Base interactions energy: -352.904 where: short stacking energy: -137.455 Base-Backbone interact. energy: -1.152 local terms energy: -146.475272 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -621.357930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.357930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157930 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.884 local terms energy: -150.315479 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -115.200 (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: 312 Temperature: 1.100000 Total energy: -596.699107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.899107 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -137.888 Base-Backbone interact. energy: -1.200 local terms energy: -140.591447 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -584.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.855128 (E_RNA) where: Base-Base interactions energy: -323.478 where: short stacking energy: -127.682 Base-Backbone interact. energy: 0.259 local terms energy: -145.636018 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.264314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.864314 (E_RNA) where: Base-Base interactions energy: -316.488 where: short stacking energy: -126.467 Base-Backbone interact. energy: 1.474 local terms energy: -143.850647 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -582.639528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.439528 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -135.372 Base-Backbone interact. energy: 2.334 local terms energy: -138.949144 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -547.268402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.868402 (E_RNA) where: Base-Base interactions energy: -306.075 where: short stacking energy: -122.932 Base-Backbone interact. energy: 0.890 local terms energy: -128.683916 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: -113.400 (S_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: 312 Temperature: 1.350000 Total energy: -550.986837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.386837 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.024 local terms energy: -130.643865 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -648.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703358 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.301 local terms energy: -164.199701 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -636.973351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.973351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.773351 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.752 local terms energy: -149.999231 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -612.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213310 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.156 local terms energy: -148.145786 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: -111.600 (S_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: 313 Temperature: 1.050000 Total energy: -617.396276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.396276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.196276 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.669 local terms energy: -153.492585 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: -115.200 (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: 313 Temperature: 1.100000 Total energy: -600.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512936 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.077 local terms energy: -140.126185 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -594.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.589533 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -141.016 Base-Backbone interact. energy: -1.110 local terms energy: -140.946178 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -590.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130002 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.784 local terms energy: -137.299637 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: -111.600 (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: 313 Temperature: 1.250000 Total energy: -588.033599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.633599 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.320 local terms energy: -135.252632 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -539.663146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.463146 (E_RNA) where: Base-Base interactions energy: -299.605 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.438 local terms energy: -125.972601 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -546.050266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.050266 (E_RNA) where: Base-Base interactions energy: -317.850 where: short stacking energy: -134.486 Base-Backbone interact. energy: 0.642 local terms energy: -121.100403 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -651.574939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.574939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374939 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.158 local terms energy: -159.840723 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -635.362390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.362390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162390 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -145.604 Base-Backbone interact. energy: -1.591 local terms energy: -153.714258 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -646.542580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.542580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142580 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.664 local terms energy: -155.380561 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -624.117906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.117906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.717906 (E_RNA) where: Base-Base interactions energy: -360.749 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.712 local terms energy: -149.257299 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -584.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326105 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.570 local terms energy: -148.977533 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.153672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.953673 (E_RNA) where: Base-Base interactions energy: -329.960 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.204 local terms energy: -130.789522 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -574.220268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.020268 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.495 local terms energy: -125.535429 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -564.581548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.981548 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -130.691 Base-Backbone interact. energy: 1.541 local terms energy: -126.902842 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -556.343530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.743530 (E_RNA) where: Base-Base interactions energy: -338.108 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.410 local terms energy: -106.226216 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -555.873823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.273823 (E_RNA) where: Base-Base interactions energy: -324.033 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.173 local terms energy: -120.134662 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -638.884496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.884496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484496 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.111 local terms energy: -155.056741 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -649.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503983 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -166.332 Base-Backbone interact. energy: -1.001 local terms energy: -154.860701 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -622.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557705 (E_RNA) where: Base-Base interactions energy: -370.010 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.824 local terms energy: -138.723343 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -613.137753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737753 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -144.029 Base-Backbone interact. energy: -1.677 local terms energy: -150.437240 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -592.252260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052260 (E_RNA) where: Base-Base interactions energy: -342.675 where: short stacking energy: -132.948 Base-Backbone interact. energy: 0.719 local terms energy: -135.096164 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -592.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422955 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -136.535 Base-Backbone interact. energy: 1.509 local terms energy: -145.839933 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -590.369965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.169965 (E_RNA) where: Base-Base interactions energy: -337.179 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.514 local terms energy: -139.994876 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -575.015757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815757 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.304 local terms energy: -103.941034 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -581.260499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660499 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.067 local terms energy: -123.370827 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -556.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.143654 (E_RNA) where: Base-Base interactions energy: -322.945 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.297 local terms energy: -121.093301 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -648.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622325 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.001 local terms energy: -171.171969 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -629.694002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.694002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094002 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.546 local terms energy: -155.701304 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -628.106577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.106577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706577 (E_RNA) where: Base-Base interactions energy: -366.718 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.203 local terms energy: -147.785828 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -612.598248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398248 (E_RNA) where: Base-Base interactions energy: -346.771 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.298 local terms energy: -150.329090 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -595.888250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.488250 (E_RNA) where: Base-Base interactions energy: -332.030 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.333 local terms energy: -150.125351 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.244124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044124 (E_RNA) where: Base-Base interactions energy: -324.995 where: short stacking energy: -131.872 Base-Backbone interact. energy: -1.167 local terms energy: -133.882249 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -590.320850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.920850 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.362 local terms energy: -144.894899 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -560.979783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579783 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.613 local terms energy: -125.177540 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -580.993148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593148 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.012 local terms energy: -141.052939 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -113.400 (S_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: 316 Temperature: 1.350000 Total energy: -557.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.015719 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.727 local terms energy: -124.777445 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -636.936953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.936953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736953 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -156.520 Base-Backbone interact. energy: 0.442 local terms energy: -161.810840 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -642.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659879 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -152.524 Base-Backbone interact. energy: 0.016 local terms energy: -168.451979 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -111.600 (S_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: 317 Temperature: 1.000000 Total energy: -632.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975519 (E_RNA) where: Base-Base interactions energy: -362.505 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.320 local terms energy: -154.150968 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -619.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478719 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.058 local terms energy: -149.293204 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: -115.200 (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: 317 Temperature: 1.100000 Total energy: -599.060456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.860456 (E_RNA) where: Base-Base interactions energy: -350.243 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.708 local terms energy: -132.909120 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -567.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.507399 (E_RNA) where: Base-Base interactions energy: -325.039 where: short stacking energy: -128.215 Base-Backbone interact. energy: -1.854 local terms energy: -127.614186 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -574.127994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.527994 (E_RNA) where: Base-Base interactions energy: -327.947 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.020 local terms energy: -135.256940 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -565.393595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.793595 (E_RNA) where: Base-Base interactions energy: -313.043 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.059 local terms energy: -140.691155 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -536.078819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.678819 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.437 local terms energy: -114.574212 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: -113.400 (S_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: 317 Temperature: 1.350000 Total energy: -548.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395446 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.597 local terms energy: -128.850090 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -651.453755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.453755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053755 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.551 local terms energy: -163.392656 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -637.926733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.926733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726733 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.745 local terms energy: -145.866936 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -631.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.256398 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.392 local terms energy: -151.742018 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -623.742358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.742358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342358 (E_RNA) where: Base-Base interactions energy: -349.690 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.519 local terms energy: -160.133020 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -588.512666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.312666 (E_RNA) where: Base-Base interactions energy: -336.284 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.440 local terms energy: -136.588761 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -600.495916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895916 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -144.038 Base-Backbone interact. energy: 0.387 local terms energy: -136.719036 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -587.376883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.976883 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.782 local terms energy: -135.252892 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.264058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.064058 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.397 local terms energy: -124.501300 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -560.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.571051 (E_RNA) where: Base-Base interactions energy: -316.904 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.428 local terms energy: -128.238923 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -530.673875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.073875 (E_RNA) where: Base-Base interactions energy: -302.027 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.100 local terms energy: -116.946789 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -653.590207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.590207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990207 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.811 local terms energy: -169.324219 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -623.390467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190467 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.684 local terms energy: -151.213145 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -648.523824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.523824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123824 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.219 local terms energy: -160.209364 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -621.089244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.089244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689244 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.042 local terms energy: -149.510869 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -624.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963208 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.822 local terms energy: -150.621372 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: -115.200 (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: 319 Temperature: 1.150000 Total energy: -609.639865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239865 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.391 local terms energy: -144.029043 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -586.870096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.670096 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.872 local terms energy: -142.036207 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -580.664674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.664674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.064674 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.994 local terms energy: -143.669245 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -551.253396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453396 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -113.225 Base-Backbone interact. energy: -1.146 local terms energy: -132.149981 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -562.484665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684665 (E_RNA) where: Base-Base interactions energy: -325.507 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.531 local terms energy: -126.646419 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: -109.800 (S_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: 320 Temperature: 0.900000 Total energy: -653.288332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.288332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888332 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.008 local terms energy: -164.989478 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -623.456026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.456026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.256026 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.113 local terms energy: -154.698643 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -633.734265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.734265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534265 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.848 local terms energy: -146.178277 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -611.898503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698503 (E_RNA) where: Base-Base interactions energy: -355.825 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.451 local terms energy: -140.422187 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -627.380719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.380719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180719 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.043 local terms energy: -147.162619 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: -115.200 (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: 320 Temperature: 1.150000 Total energy: -581.344169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.744169 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -129.726 Base-Backbone interact. energy: 0.222 local terms energy: -150.271706 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -588.693375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293375 (E_RNA) where: Base-Base interactions energy: -347.414 where: short stacking energy: -133.961 Base-Backbone interact. energy: -1.297 local terms energy: -126.582350 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -570.177952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777952 (E_RNA) where: Base-Base interactions energy: -318.366 where: short stacking energy: -132.350 Base-Backbone interact. energy: -1.194 local terms energy: -137.218082 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -546.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.475054 (E_RNA) where: Base-Base interactions energy: -311.817 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.463 local terms energy: -119.194921 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -556.903776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703776 (E_RNA) where: Base-Base interactions energy: -323.154 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.771 local terms energy: -118.373364 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -651.002879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.002879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602879 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -163.695 Base-Backbone interact. energy: 1.378 local terms energy: -161.334563 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -645.545916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.545916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345916 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.002 local terms energy: -164.966476 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -633.622848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.622848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422848 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -138.611 Base-Backbone interact. energy: 0.108 local terms energy: -156.064026 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -630.481838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281838 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -152.770 Base-Backbone interact. energy: -1.977 local terms energy: -152.624115 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -115.200 (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: 321 Temperature: 1.100000 Total energy: -600.803610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.403610 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.299 local terms energy: -142.283930 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -598.212219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.812219 (E_RNA) where: Base-Base interactions energy: -344.289 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.244 local terms energy: -140.279870 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -601.873331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673331 (E_RNA) where: Base-Base interactions energy: -345.731 where: short stacking energy: -147.806 Base-Backbone interact. energy: -1.077 local terms energy: -139.865123 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -595.538899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738899 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.685 local terms energy: -140.642879 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -551.427260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.227260 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.406 local terms energy: -119.299882 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -562.782833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.582833 (E_RNA) where: Base-Base interactions energy: -327.724 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.276 local terms energy: -120.111441 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -647.409695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.409695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209695 (E_RNA) where: Base-Base interactions energy: -377.643 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.003 local terms energy: -157.026041 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -637.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736206 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.646 local terms energy: -159.457082 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -627.694974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.694974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294974 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.354 local terms energy: -157.412854 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -620.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669659 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.451 local terms energy: -148.942447 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: -115.200 (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: 322 Temperature: 1.100000 Total energy: -600.986675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.986675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786675 (E_RNA) where: Base-Base interactions energy: -347.009 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.318 local terms energy: -138.459915 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -593.034701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.634701 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.948 local terms energy: -146.862281 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -595.719908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.119908 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.249 local terms energy: -143.061867 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -590.539778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.339778 (E_RNA) where: Base-Base interactions energy: -332.405 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.688 local terms energy: -142.504588 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -557.496328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.296328 (E_RNA) where: Base-Base interactions energy: -317.096 where: short stacking energy: -120.335 Base-Backbone interact. energy: -1.497 local terms energy: -123.703574 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -545.804025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.604025 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.424 local terms energy: -122.190680 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -648.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.977691 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.331 local terms energy: -159.282783 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -115.200 (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: 323 Temperature: 0.950000 Total energy: -640.669024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.669024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069024 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.126 local terms energy: -162.945215 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -111.600 (S_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: 323 Temperature: 1.000000 Total energy: -616.368166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968166 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -150.947 Base-Backbone interact. energy: -1.727 local terms energy: -146.263253 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -607.763703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563703 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.535 local terms energy: -129.685082 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -621.382930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.382930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.982930 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.167 local terms energy: -132.681424 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -602.711950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111950 (E_RNA) where: Base-Base interactions energy: -353.882 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.567 local terms energy: -137.272424 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -578.170894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.770894 (E_RNA) where: Base-Base interactions energy: -327.443 where: short stacking energy: -132.832 Base-Backbone interact. energy: 0.808 local terms energy: -138.136798 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -555.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.148271 (E_RNA) where: Base-Base interactions energy: -326.304 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.191 local terms energy: -115.654163 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -589.320613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720613 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.716 local terms energy: -147.014907 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -543.220344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.620344 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.541 local terms energy: -125.926764 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -643.586133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.586133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986133 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.577 local terms energy: -163.575530 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -645.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140252 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.043 local terms energy: -154.982125 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -609.732889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532889 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.786 local terms energy: -145.960709 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -604.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561580 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -142.865 Base-Backbone interact. energy: 0.814 local terms energy: -131.796402 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -613.692549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.092549 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.289 local terms energy: -155.287436 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -615.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521909 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.384 local terms energy: -155.432513 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -564.763155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.563155 (E_RNA) where: Base-Base interactions energy: -325.620 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.183 local terms energy: -123.760116 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -552.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.117150 (E_RNA) where: Base-Base interactions energy: -305.909 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.265 local terms energy: -130.943335 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -587.067616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467616 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -138.457 Base-Backbone interact. energy: 1.416 local terms energy: -131.106872 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -530.782323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.382323 (E_RNA) where: Base-Base interactions energy: -305.590 where: short stacking energy: -121.659 Base-Backbone interact. energy: -0.299 local terms energy: -111.493460 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -646.884815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.884815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684815 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -154.516 Base-Backbone interact. energy: 0.197 local terms energy: -158.252914 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -641.797646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597646 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.514 local terms energy: -164.037798 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -608.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074710 (E_RNA) where: Base-Base interactions energy: -349.831 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.268 local terms energy: -142.975485 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -603.526996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.126996 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -142.057 Base-Backbone interact. energy: 0.838 local terms energy: -144.760659 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -622.046610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846610 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.912 local terms energy: -158.291886 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -607.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113866 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.360 local terms energy: -144.609997 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -571.876938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476938 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.370 local terms energy: -125.161971 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -587.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377896 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -147.392 Base-Backbone interact. energy: 0.627 local terms energy: -145.399518 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -536.915414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.915414 (E_RNA) where: Base-Base interactions energy: -309.539 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.063 local terms energy: -119.313950 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -531.328529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728529 (E_RNA) where: Base-Base interactions energy: -307.433 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.255 local terms energy: -112.040671 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -658.934387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.934387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734387 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.012 local terms energy: -165.296098 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -645.015211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.015211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815211 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.013 local terms energy: -163.637982 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -614.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548748 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.362 local terms energy: -155.230795 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: -113.400 (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: 326 Temperature: 1.050000 Total energy: -621.107856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.107856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707856 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.017 local terms energy: -151.105903 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -610.008045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808045 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.003 local terms energy: -142.733116 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -616.188978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.188978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.988978 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.536 local terms energy: -144.994810 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -609.919169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719169 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.213 local terms energy: -152.614806 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.474466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.074466 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.147 local terms energy: -114.784132 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -549.879679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279679 (E_RNA) where: Base-Base interactions energy: -314.167 where: short stacking energy: -118.461 Base-Backbone interact. energy: -2.090 local terms energy: -122.022585 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -552.346619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.146619 (E_RNA) where: Base-Base interactions energy: -313.140 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.635 local terms energy: -123.371307 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -647.419481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.419481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019481 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.148 local terms energy: -161.944384 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -642.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834125 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.282 local terms energy: -159.124283 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -614.956273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756273 (E_RNA) where: Base-Base interactions energy: -347.327 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.017 local terms energy: -152.722399 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -623.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259719 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.740 local terms energy: -148.832446 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -607.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.695279 (E_RNA) where: Base-Base interactions energy: -349.926 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.591 local terms energy: -142.177698 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: -115.200 (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: 327 Temperature: 1.150000 Total energy: -602.022021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222021 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.541 local terms energy: -152.257154 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: -109.800 (S_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: 327 Temperature: 1.200000 Total energy: -603.893906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693906 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.294 local terms energy: -138.590477 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.567555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.367555 (E_RNA) where: Base-Base interactions energy: -315.978 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.870 local terms energy: -124.847205 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -548.035469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.635469 (E_RNA) where: Base-Base interactions energy: -308.637 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.374 local terms energy: -126.411021 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -526.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.142251 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -115.788 Base-Backbone interact. energy: 1.250 local terms energy: -113.102985 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -655.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136938 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.999 local terms energy: -164.904421 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -650.012528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.012528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.612528 (E_RNA) where: Base-Base interactions energy: -370.281 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.477 local terms energy: -165.939643 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -628.233257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.233257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633257 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.198 local terms energy: -154.647583 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -611.471751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.471751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871751 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.861 local terms energy: -142.746994 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -606.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361120 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.166 local terms energy: -152.268406 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -583.808945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408945 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.250 local terms energy: -150.615955 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -590.253201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853201 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.456 local terms energy: -152.045951 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -542.427633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.827633 (E_RNA) where: Base-Base interactions energy: -322.090 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.209 local terms energy: -108.528310 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -529.894396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.694396 (E_RNA) where: Base-Base interactions energy: -295.801 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.433 local terms energy: -118.459982 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -538.518676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118676 (E_RNA) where: Base-Base interactions energy: -299.447 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.570 local terms energy: -125.101170 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -659.207601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.207601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007601 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.158 local terms energy: -165.384468 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -644.145210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.145210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945210 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.390 local terms energy: -150.653946 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -629.177313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.177313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977313 (E_RNA) where: Base-Base interactions energy: -358.050 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.139 local terms energy: -156.524336 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -615.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.192836 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.191 local terms energy: -147.454036 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -602.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.646885 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.927 local terms energy: -140.683645 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -607.436734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.436734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836734 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.563 local terms energy: -144.069110 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -601.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920267 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.688 local terms energy: -145.637840 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -534.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617928 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.247 local terms energy: -113.119294 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -534.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.167934 (E_RNA) where: Base-Base interactions energy: -294.790 where: short stacking energy: -109.582 Base-Backbone interact. energy: -0.477 local terms energy: -125.900542 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -535.987512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.387512 (E_RNA) where: Base-Base interactions energy: -302.437 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.006 local terms energy: -121.944975 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -652.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172228 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -156.332 Base-Backbone interact. energy: -1.062 local terms energy: -163.936985 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -648.940757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.940757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540757 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.605 local terms energy: -160.674149 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -637.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.340196 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.043 local terms energy: -157.796851 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -633.598452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.598452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398452 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.004 local terms energy: -159.859654 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -614.499922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099922 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.292 local terms energy: -150.001082 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -600.581725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181725 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -142.339 Base-Backbone interact. energy: 2.602 local terms energy: -136.597633 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -599.889756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289756 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.118 local terms energy: -143.082414 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -534.701690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.301690 (E_RNA) where: Base-Base interactions energy: -297.364 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.250 local terms energy: -123.687648 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -552.861691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.061691 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.106 local terms energy: -119.749127 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -547.588908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188908 (E_RNA) where: Base-Base interactions energy: -307.005 where: short stacking energy: -120.255 Base-Backbone interact. energy: 0.237 local terms energy: -127.421050 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -651.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.532352 (E_RNA) where: Base-Base interactions energy: -366.373 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.649 local terms energy: -169.510021 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -642.084267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.084267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.884267 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.609 local terms energy: -167.856698 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -628.846412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.846412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.646412 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -151.733 Base-Backbone interact. energy: -1.079 local terms energy: -157.491016 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -625.044651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.044651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444651 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.090 local terms energy: -157.648899 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -614.199006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.199006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.999006 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.106 local terms energy: -148.024019 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -586.448990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848990 (E_RNA) where: Base-Base interactions energy: -339.370 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.358 local terms energy: -135.121654 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -592.850898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650898 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.327 local terms energy: -134.035881 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -556.216780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.816780 (E_RNA) where: Base-Base interactions energy: -320.090 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.473 local terms energy: -122.253537 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -539.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.708515 (E_RNA) where: Base-Base interactions energy: -301.157 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.332 local terms energy: -126.219174 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -537.029729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629729 (E_RNA) where: Base-Base interactions energy: -295.625 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.095 local terms energy: -127.910223 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -645.379467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.379467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979467 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.771 local terms energy: -168.695594 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -640.296919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.296919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.896919 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.023 local terms energy: -169.259061 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -631.576385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176385 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -155.507 Base-Backbone interact. energy: -1.178 local terms energy: -147.120768 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -621.713563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.713563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513563 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.006 local terms energy: -149.199501 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -613.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.283929 (E_RNA) where: Base-Base interactions energy: -352.336 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.752 local terms energy: -147.196212 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -591.281355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881355 (E_RNA) where: Base-Base interactions energy: -348.672 where: short stacking energy: -144.509 Base-Backbone interact. energy: -1.091 local terms energy: -128.118099 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -604.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183107 (E_RNA) where: Base-Base interactions energy: -348.643 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.220 local terms energy: -146.319854 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -564.036986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.836986 (E_RNA) where: Base-Base interactions energy: -319.364 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.260 local terms energy: -129.213750 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -541.423213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.023213 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -114.009 Base-Backbone interact. energy: 0.368 local terms energy: -127.428829 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -525.760297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.760297 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.137 local terms energy: -118.765080 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -650.502931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.502931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102931 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.855 local terms energy: -164.887425 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -642.188479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.188479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.988479 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.008 local terms energy: -150.592182 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -633.109943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709943 (E_RNA) where: Base-Base interactions energy: -357.729 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.089 local terms energy: -161.891658 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -630.084620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.084620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684620 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.165 local terms energy: -153.233828 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -597.393536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.393536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593536 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.992 local terms energy: -146.586301 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -109.800 (S_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: 333 Temperature: 1.150000 Total energy: -599.271999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671999 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -141.629 Base-Backbone interact. energy: -1.221 local terms energy: -132.492390 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -603.116834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.916834 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -141.086 Base-Backbone interact. energy: -1.586 local terms energy: -142.210595 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -551.865418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665418 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.407 local terms energy: -116.358150 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -541.738323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.338323 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.083 local terms energy: -126.376525 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -521.268709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.668709 (E_RNA) where: Base-Base interactions energy: -302.355 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.242 local terms energy: -107.071186 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -653.691977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.691977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491977 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.047 local terms energy: -159.356797 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: -115.200 (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: 334 Temperature: 0.950000 Total energy: -635.347217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.347217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.747217 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.737 local terms energy: -162.257303 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -631.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485051 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.221 local terms energy: -161.018553 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -607.576437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.376437 (E_RNA) where: Base-Base interactions energy: -345.104 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.897 local terms energy: -146.445998 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -617.121121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.121121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.921121 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.501 local terms energy: -140.335733 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: -115.200 (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: 334 Temperature: 1.150000 Total energy: -581.899992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.299992 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.106 local terms energy: -138.956300 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -573.347005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947005 (E_RNA) where: Base-Base interactions energy: -337.412 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.913 local terms energy: -123.448107 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -598.696256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.296256 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.226 local terms energy: -131.910353 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -538.578779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978779 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.930 local terms energy: -113.889327 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -554.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.214324 (E_RNA) where: Base-Base interactions energy: -314.071 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.103 local terms energy: -130.039996 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: -109.800 (S_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: 335 Temperature: 0.900000 Total energy: -637.626561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.626561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.226561 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -152.922 Base-Backbone interact. energy: -2.045 local terms energy: -166.438444 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -636.715742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.715742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315742 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.010 local terms energy: -159.537479 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -621.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503184 (E_RNA) where: Base-Base interactions energy: -359.779 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.186 local terms energy: -146.633647 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -619.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.430961 (E_RNA) where: Base-Base interactions energy: -352.624 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.641 local terms energy: -151.920551 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -607.066987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666987 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -153.823 Base-Backbone interact. energy: 1.253 local terms energy: -134.587354 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -590.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805673 (E_RNA) where: Base-Base interactions energy: -332.957 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.381 local terms energy: -141.467769 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -583.322820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922820 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.117 local terms energy: -122.542274 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -594.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783639 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.007 local terms energy: -132.929996 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -526.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.903113 (E_RNA) where: Base-Base interactions energy: -312.733 where: short stacking energy: -115.688 Base-Backbone interact. energy: -1.418 local terms energy: -96.752500 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -536.889516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489516 (E_RNA) where: Base-Base interactions energy: -311.165 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.222 local terms energy: -112.102144 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -641.826049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.826049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626049 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.303 local terms energy: -163.791572 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -651.133038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.133038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933038 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.823 local terms energy: -160.520347 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -633.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444659 (E_RNA) where: Base-Base interactions energy: -358.767 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.579 local terms energy: -161.098543 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -617.991984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.991984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791984 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.342 local terms energy: -135.222509 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: -115.200 (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: 336 Temperature: 1.100000 Total energy: -603.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.397027 (E_RNA) where: Base-Base interactions energy: -348.733 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.435 local terms energy: -139.229343 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -594.083805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.483805 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.045 local terms energy: -149.022277 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -580.720163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.520163 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -129.812 Base-Backbone interact. energy: 0.045 local terms energy: -137.211110 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -588.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.079512 (E_RNA) where: Base-Base interactions energy: -320.842 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.867 local terms energy: -151.370796 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -560.447981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.247981 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.255 local terms energy: -134.883321 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -527.830385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230385 (E_RNA) where: Base-Base interactions energy: -286.892 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.967 local terms energy: -129.058964 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -648.868718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.868718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668718 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.285 local terms energy: -163.242724 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -636.340668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140668 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.209 local terms energy: -155.017417 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -638.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757013 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.656 local terms energy: -150.801287 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -618.214337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.214337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614337 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.068 local terms energy: -156.018627 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.755231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355231 (E_RNA) where: Base-Base interactions energy: -329.082 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.793 local terms energy: -136.479621 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -585.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.780544 (E_RNA) where: Base-Base interactions energy: -330.217 where: short stacking energy: -133.616 Base-Backbone interact. energy: -2.106 local terms energy: -138.457532 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -590.162023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.762023 (E_RNA) where: Base-Base interactions energy: -329.331 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.046 local terms energy: -147.385064 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -542.077307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.677307 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -118.882 Base-Backbone interact. energy: -0.194 local terms energy: -130.949785 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -584.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576780 (E_RNA) where: Base-Base interactions energy: -339.118 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.247 local terms energy: -130.671286 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -530.351602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.351602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.151602 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.114 local terms energy: -118.018670 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -640.141313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.141313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941313 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.093 local terms energy: -158.802626 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -644.426001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.226001 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.043 local terms energy: -164.164437 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -641.032961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632961 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.759 local terms energy: -153.241186 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -636.158221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.158221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758221 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.009 local terms energy: -153.577259 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -602.356996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756996 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.674 local terms energy: -147.316383 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.860546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660546 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.070 local terms energy: -130.781753 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -585.867525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267525 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -141.239 Base-Backbone interact. energy: 0.740 local terms energy: -140.098962 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -563.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.946077 (E_RNA) where: Base-Base interactions energy: -319.610 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.152 local terms energy: -128.183642 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -580.063999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.863999 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.662 local terms energy: -120.935776 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -526.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.347289 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.192 local terms energy: -105.407855 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -636.741761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.741761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941761 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.228 local terms energy: -160.682255 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: -109.800 (S_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: -642.344843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.344843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144843 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.295 local terms energy: -162.308135 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -627.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928892 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.387 local terms energy: -150.491114 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -607.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.286507 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -152.666 Base-Backbone interact. energy: -1.178 local terms energy: -136.776104 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -109.800 (S_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: 339 Temperature: 1.100000 Total energy: -616.558872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.558872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158872 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -150.486 Base-Backbone interact. energy: -1.045 local terms energy: -150.462731 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -587.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685720 (E_RNA) where: Base-Base interactions energy: -336.618 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.137 local terms energy: -135.930037 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -567.912703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.512703 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.899 local terms energy: -124.598428 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -581.395181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.395181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.795181 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.317 local terms energy: -138.139045 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -561.972927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.972927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.572927 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.673 local terms energy: -126.258596 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -539.570401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370401 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -115.255 Base-Backbone interact. energy: -1.544 local terms energy: -122.553484 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -652.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927144 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.221 local terms energy: -166.763742 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -633.012620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.012620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212620 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -164.168 Base-Backbone interact. energy: -1.744 local terms energy: -152.394923 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. 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: -625.656758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456758 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.859 local terms energy: -151.124511 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -610.257216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657216 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.291 local terms energy: -155.432372 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -622.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.672150 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -140.975 Base-Backbone interact. energy: -1.108 local terms energy: -149.276952 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -581.507362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.107362 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.722 local terms energy: -137.221767 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -578.083577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483577 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.119 local terms energy: -136.434051 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -562.629940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029940 (E_RNA) where: Base-Base interactions energy: -320.794 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.775 local terms energy: -130.987194 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -582.490710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090710 (E_RNA) where: Base-Base interactions energy: -343.859 where: short stacking energy: -150.740 Base-Backbone interact. energy: -1.304 local terms energy: -124.192874 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -536.679050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.279050 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.216 local terms energy: -111.497341 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -647.467089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.467089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267089 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.564 local terms energy: -159.617742 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -630.434310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.434310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834310 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.542 local terms energy: -158.241109 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -621.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753227 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.909 local terms energy: -150.831903 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -605.823559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223559 (E_RNA) where: Base-Base interactions energy: -355.331 where: short stacking energy: -147.784 Base-Backbone interact. energy: 0.164 local terms energy: -139.724372 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -586.814093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414093 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.486 local terms energy: -134.360405 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -583.213929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813929 (E_RNA) where: Base-Base interactions energy: -323.931 where: short stacking energy: -136.556 Base-Backbone interact. energy: 0.906 local terms energy: -148.403761 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -570.342103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142103 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -138.687 Base-Backbone interact. energy: -1.095 local terms energy: -128.930669 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -567.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.287683 (E_RNA) where: Base-Base interactions energy: -316.041 where: short stacking energy: -131.914 Base-Backbone interact. energy: -0.414 local terms energy: -135.832035 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -525.704507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.704507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.504507 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -124.301 Base-Backbone interact. energy: -1.599 local terms energy: -118.884732 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -539.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.473724 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.201 local terms energy: -108.465842 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -645.133922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.133922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733922 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.348 local terms energy: -161.051764 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -644.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116690 (E_RNA) where: Base-Base interactions energy: -376.341 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.553 local terms energy: -154.222618 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -623.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440002 (E_RNA) where: Base-Base interactions energy: -355.601 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.719 local terms energy: -152.120257 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -626.549008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.949008 (E_RNA) where: Base-Base interactions energy: -364.105 where: short stacking energy: -153.887 Base-Backbone interact. energy: -1.181 local terms energy: -149.663361 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -599.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107137 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.247 local terms energy: -144.787547 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -109.800 (S_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: 342 Temperature: 1.150000 Total energy: -579.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768602 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.869 local terms energy: -124.370547 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -591.041523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.841523 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.152 local terms energy: -130.757023 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -573.305667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505667 (E_RNA) where: Base-Base interactions energy: -313.531 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.697 local terms energy: -149.533833 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.931625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.531625 (E_RNA) where: Base-Base interactions energy: -310.424 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.255 local terms energy: -122.929573 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -550.242209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.442209 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -120.520 Base-Backbone interact. energy: -1.172 local terms energy: -128.487469 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -645.124952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.124952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.924952 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.235 local terms energy: -168.075237 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -633.649181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.649181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449181 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.143 local terms energy: -154.870264 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -625.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699362 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.145 local terms energy: -145.972746 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -618.919050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.919050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519050 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.882 local terms energy: -146.223308 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -597.568284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368284 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -138.494 Base-Backbone interact. energy: 1.828 local terms energy: -148.827981 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -601.117564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917564 (E_RNA) where: Base-Base interactions energy: -329.125 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.530 local terms energy: -156.262694 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -575.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.354898 (E_RNA) where: Base-Base interactions energy: -337.918 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.215 local terms energy: -124.221404 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -577.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234243 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.113 local terms energy: -132.724507 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -546.549481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.549481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.149481 (E_RNA) where: Base-Base interactions energy: -302.058 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.323 local terms energy: -131.169422 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -550.491151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.891151 (E_RNA) where: Base-Base interactions energy: -311.367 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.702 local terms energy: -126.821214 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -666.611555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.611555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411555 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.966 local terms energy: -171.571757 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -636.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.182077 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -142.676 Base-Backbone interact. energy: -1.083 local terms energy: -153.147133 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -625.173596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.173596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.973596 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -147.347 Base-Backbone interact. energy: -1.021 local terms energy: -147.053472 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -605.970040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770040 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.004 local terms energy: -154.497604 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -597.204854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804854 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.358 local terms energy: -142.841902 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -595.736516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136516 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.982 local terms energy: -139.655473 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: -111.600 (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: 344 Temperature: 1.200000 Total energy: -584.613025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213025 (E_RNA) where: Base-Base interactions energy: -329.937 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.008 local terms energy: -142.187322 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -564.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.671536 (E_RNA) where: Base-Base interactions energy: -335.122 where: short stacking energy: -129.446 Base-Backbone interact. energy: -0.301 local terms energy: -123.249196 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -561.109556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509556 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.113 local terms energy: -127.164474 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -546.988273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.588273 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.139 local terms energy: -120.621718 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -650.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469006 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.619 local terms energy: -162.523621 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -634.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.247304 (E_RNA) where: Base-Base interactions energy: -366.561 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.231 local terms energy: -156.456042 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -634.434745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234745 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.259 local terms energy: -153.728319 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -606.131818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.931818 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.079 local terms energy: -146.690343 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -610.246900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846900 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.003 local terms energy: -145.663146 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -594.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.952407 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.019 local terms energy: -134.955061 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -593.873416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.073416 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.487 local terms energy: -144.778507 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -563.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.695823 (E_RNA) where: Base-Base interactions energy: -316.700 where: short stacking energy: -121.613 Base-Backbone interact. energy: 0.131 local terms energy: -135.126693 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -556.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.208401 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.448 local terms energy: -118.148580 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: -113.400 (S_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: 345 Temperature: 1.350000 Total energy: -544.475618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.075618 (E_RNA) where: Base-Base interactions energy: -318.320 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.013 local terms energy: -112.743382 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -648.607922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407922 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.394 local terms energy: -157.454503 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -645.967049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767049 (E_RNA) where: Base-Base interactions energy: -377.063 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.467 local terms energy: -155.078694 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -629.203766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803766 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.389 local terms energy: -152.602140 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -617.404407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.604407 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.306 local terms energy: -150.014539 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -608.861839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661839 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.716 local terms energy: -142.068407 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -596.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780677 (E_RNA) where: Base-Base interactions energy: -346.202 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.767 local terms energy: -139.811580 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: -109.800 (S_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: 346 Temperature: 1.200000 Total energy: -582.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.045036 (E_RNA) where: Base-Base interactions energy: -341.260 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.430 local terms energy: -125.355107 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -585.952309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.952309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952309 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.118 local terms energy: -141.478184 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -563.765218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.365218 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.060 local terms energy: -125.074234 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -573.291918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.891918 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.596 local terms energy: -133.164998 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -643.421859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.421859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221859 (E_RNA) where: Base-Base interactions energy: -377.820 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.314 local terms energy: -150.087745 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -644.823913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.823913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623913 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.303 local terms energy: -158.595256 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -621.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.896087 (E_RNA) where: Base-Base interactions energy: -353.164 where: short stacking energy: -138.145 Base-Backbone interact. energy: -1.340 local terms energy: -157.623485 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -625.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266428 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.015 local terms energy: -154.821068 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -595.730396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330396 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.015 local terms energy: -148.979306 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -605.847487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647487 (E_RNA) where: Base-Base interactions energy: -338.866 where: short stacking energy: -141.966 Base-Backbone interact. energy: -1.896 local terms energy: -150.327853 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -569.586607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.986607 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.827 local terms energy: -129.465207 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -575.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.769732 (E_RNA) where: Base-Base interactions energy: -340.600 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.913 local terms energy: -124.256672 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -554.593253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193253 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.299 local terms energy: -119.648715 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -563.000285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600285 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -130.584 Base-Backbone interact. energy: 1.950 local terms energy: -131.537193 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -646.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019373 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.526 local terms energy: -158.819877 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -634.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461417 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.376 local terms energy: -158.882134 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -634.046944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.646944 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.147 local terms energy: -151.181701 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -613.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728277 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.011 local terms energy: -148.651753 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -613.561818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.161818 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.280 local terms energy: -142.392084 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -608.368934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.168934 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.484 local terms energy: -157.345269 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -603.345269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145269 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.123 local terms energy: -136.715395 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -570.043759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.643759 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.441 local terms energy: -126.987892 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -576.404521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.804521 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.137 local terms energy: -128.146166 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -536.245106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.045106 (E_RNA) where: Base-Base interactions energy: -306.329 where: short stacking energy: -125.735 Base-Backbone interact. energy: 0.002 local terms energy: -114.717707 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -634.655046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255046 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.716 local terms energy: -150.862429 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -642.521750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.521750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321750 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.755 local terms energy: -163.352309 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -635.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621482 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.145 local terms energy: -153.795831 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -619.194531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.194531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.594531 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.665 local terms energy: -150.990871 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -626.477586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.477586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.277586 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.497 local terms energy: -158.291692 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -582.903661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.303661 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.068 local terms energy: -131.958072 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -613.454450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054450 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.940 local terms energy: -149.740341 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -589.414694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.214694 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -136.730 Base-Backbone interact. energy: 0.367 local terms energy: -140.227487 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -561.043220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.643220 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.513 local terms energy: -131.690553 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: -113.400 (S_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: 349 Temperature: 1.350000 Total energy: -538.913774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113774 (E_RNA) where: Base-Base interactions energy: -310.882 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.562 local terms energy: -117.669357 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -643.560378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160378 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -152.568 Base-Backbone interact. energy: 1.213 local terms energy: -162.187749 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -632.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554451 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.214 local terms energy: -154.651133 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -624.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.427486 (E_RNA) where: Base-Base interactions energy: -355.199 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.587 local terms energy: -155.641076 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -610.968981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768981 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -129.644 Base-Backbone interact. energy: -1.200 local terms energy: -144.335225 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -614.881700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.681700 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -146.507 Base-Backbone interact. energy: -1.061 local terms energy: -143.588570 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.481684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.481684 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.388 local terms energy: -125.858668 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: -108.000 (S_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: 350 Temperature: 1.200000 Total energy: -596.479915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679915 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.666 local terms energy: -148.494409 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -594.397992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197992 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -130.655 Base-Backbone interact. energy: -1.446 local terms energy: -130.880095 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -566.671086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871086 (E_RNA) where: Base-Base interactions energy: -327.481 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.328 local terms energy: -129.062241 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -559.021714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.821714 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.043 local terms energy: -126.562571 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -646.586150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.586150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.186150 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.233 local terms energy: -161.901134 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -642.605538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.605538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205538 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.487 local terms energy: -158.659717 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -623.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629731 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.651 local terms energy: -146.519734 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -109.800 (S_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: 351 Temperature: 1.050000 Total energy: -614.574414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.374414 (E_RNA) where: Base-Base interactions energy: -347.442 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.442 local terms energy: -152.318627 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -600.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999717 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.828 local terms energy: -133.074076 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -602.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578233 (E_RNA) where: Base-Base interactions energy: -347.935 where: short stacking energy: -138.118 Base-Backbone interact. energy: 1.998 local terms energy: -143.640743 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -587.146333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946333 (E_RNA) where: Base-Base interactions energy: -337.493 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.507 local terms energy: -133.946567 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -551.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.075912 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.106 local terms energy: -121.019507 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -579.879059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.879059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479059 (E_RNA) where: Base-Base interactions energy: -312.024 where: short stacking energy: -121.929 Base-Backbone interact. energy: -1.489 local terms energy: -153.947626 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -564.301836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.701836 (E_RNA) where: Base-Base interactions energy: -335.776 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.253 local terms energy: -116.672632 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -647.503821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.503821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.303821 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -156.032 Base-Backbone interact. energy: 0.333 local terms energy: -160.491562 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -631.850481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.850481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.650481 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.119 local terms energy: -152.785007 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -633.335078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.335078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.935078 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.017 local terms energy: -168.757361 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -624.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.295591 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.221 local terms energy: -157.238509 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -610.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148254 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.036 local terms energy: -142.631876 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -613.665688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465688 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.838 local terms energy: -148.497326 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -598.337997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.937997 (E_RNA) where: Base-Base interactions energy: -339.554 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.575 local terms energy: -144.809093 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -550.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.676356 (E_RNA) where: Base-Base interactions energy: -310.169 where: short stacking energy: -129.368 Base-Backbone interact. energy: 0.685 local terms energy: -129.192470 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -592.213218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013218 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.495 local terms energy: -140.525574 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -546.603333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.003333 (E_RNA) where: Base-Base interactions energy: -304.970 where: short stacking energy: -120.882 Base-Backbone interact. energy: 0.315 local terms energy: -130.348584 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -646.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949749 (E_RNA) where: Base-Base interactions energy: -370.813 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.523 local terms energy: -161.613826 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -643.200517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.200517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000517 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.362 local terms energy: -163.120837 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -622.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208374 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -147.700 Base-Backbone interact. energy: 0.327 local terms energy: -154.259664 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -621.949212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.949212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.749212 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.504 local terms energy: -138.594015 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -620.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555906 (E_RNA) where: Base-Base interactions energy: -352.789 where: short stacking energy: -150.920 Base-Backbone interact. energy: 0.158 local terms energy: -152.925629 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -611.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561732 (E_RNA) where: Base-Base interactions energy: -357.218 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.183 local terms energy: -142.161433 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -597.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037444 (E_RNA) where: Base-Base interactions energy: -341.325 where: short stacking energy: -146.645 Base-Backbone interact. energy: -1.099 local terms energy: -145.612888 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -577.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494970 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.032 local terms energy: -140.108732 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -541.498925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.898925 (E_RNA) where: Base-Base interactions energy: -309.838 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.164 local terms energy: -119.896955 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -552.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.524341 (E_RNA) where: Base-Base interactions energy: -312.859 where: short stacking energy: -133.916 Base-Backbone interact. energy: -1.196 local terms energy: -128.469981 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: -109.800 (S_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: 354 Temperature: 0.900000 Total energy: -645.751681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.751681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551681 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.220 local terms energy: -156.427042 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -648.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748476 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -160.590 Base-Backbone interact. energy: -1.241 local terms energy: -158.726342 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -617.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.068059 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.353 local terms energy: -141.198900 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -622.269070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.269070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069070 (E_RNA) where: Base-Base interactions energy: -357.093 where: short stacking energy: -147.237 Base-Backbone interact. energy: 0.841 local terms energy: -150.817424 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: -115.200 (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: 354 Temperature: 1.100000 Total energy: -617.677671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277671 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.663 local terms energy: -152.300137 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -586.470833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270833 (E_RNA) where: Base-Base interactions energy: -326.169 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.196 local terms energy: -144.905049 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -611.693738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693738 (E_RNA) where: Base-Base interactions energy: -356.046 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.013 local terms energy: -147.635175 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -595.434496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834496 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -149.113 Base-Backbone interact. energy: 4.354 local terms energy: -147.907724 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -555.636432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.036432 (E_RNA) where: Base-Base interactions energy: -314.058 where: short stacking energy: -131.337 Base-Backbone interact. energy: 0.162 local terms energy: -130.140440 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -523.156585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.756585 (E_RNA) where: Base-Base interactions energy: -291.955 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.583 local terms energy: -117.218160 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -650.647248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.647248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447248 (E_RNA) where: Base-Base interactions energy: -365.426 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.415 local terms energy: -169.606723 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -640.881807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.881807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481807 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -150.391 Base-Backbone interact. energy: 0.079 local terms energy: -158.484801 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -616.502993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.502993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.102993 (E_RNA) where: Base-Base interactions energy: -360.306 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.807 local terms energy: -142.512901 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -610.938333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738333 (E_RNA) where: Base-Base interactions energy: -341.996 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.583 local terms energy: -153.159704 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -606.227350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.427350 (E_RNA) where: Base-Base interactions energy: -358.717 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.552 local terms energy: -137.158536 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: -109.800 (S_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: 355 Temperature: 1.150000 Total energy: -620.803132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203132 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.260 local terms energy: -155.639857 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -605.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231320 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -135.921 Base-Backbone interact. energy: 1.006 local terms energy: -136.839017 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -572.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103721 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.656 local terms energy: -134.616444 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.165053 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.788 local terms energy: -132.030116 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -549.490249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090249 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -132.062 Base-Backbone interact. energy: 0.135 local terms energy: -111.681762 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -641.522854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.522854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922854 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -147.831 Base-Backbone interact. energy: 0.481 local terms energy: -155.514184 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -644.022824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.022824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.622824 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -154.604 Base-Backbone interact. energy: -1.012 local terms energy: -160.161203 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -636.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823214 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.006 local terms energy: -163.774564 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -628.086945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486945 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.739 local terms energy: -147.466170 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -608.880616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480616 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.557 local terms energy: -139.475619 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -609.348529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948529 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -136.395 Base-Backbone interact. energy: 0.130 local terms energy: -141.958411 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -584.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.396412 (E_RNA) where: Base-Base interactions energy: -332.296 where: short stacking energy: -137.295 Base-Backbone interact. energy: 1.057 local terms energy: -138.157548 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -586.362548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.962548 (E_RNA) where: Base-Base interactions energy: -341.422 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.758 local terms energy: -130.782446 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -572.865348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.465348 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.495 local terms energy: -126.577007 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: -113.400 (S_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: 356 Temperature: 1.350000 Total energy: -533.796224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.796224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796224 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.516 local terms energy: -123.369648 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -644.390194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.390194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990194 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.311 local terms energy: -157.274928 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -639.369118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.369118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169118 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.644 local terms energy: -156.971442 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: -115.200 (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: 357 Temperature: 1.000000 Total energy: -622.097627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.097627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697627 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.635 local terms energy: -147.632327 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -624.983738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.783738 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.464 local terms energy: -151.196121 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -617.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.115420 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.615 local terms energy: -152.497281 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -602.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747647 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.136 local terms energy: -138.779988 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -589.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196725 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.703 local terms energy: -136.858298 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -566.926893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.526893 (E_RNA) where: Base-Base interactions energy: -325.983 where: short stacking energy: -132.314 Base-Backbone interact. energy: 3.608 local terms energy: -131.152156 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -572.748773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148773 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.312 local terms energy: -133.053257 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -540.499390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.899390 (E_RNA) where: Base-Base interactions energy: -303.029 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.827 local terms energy: -125.043410 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -647.779745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.779745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379745 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.241 local terms energy: -161.172321 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -623.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246771 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.102 local terms energy: -157.023021 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -637.430295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.430295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230295 (E_RNA) where: Base-Base interactions energy: -360.192 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.216 local terms energy: -161.822246 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -631.050097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.050097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650097 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.729 local terms energy: -145.558585 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -617.547807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.547807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147807 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.508 local terms energy: -149.367761 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -596.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065929 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.176 local terms energy: -142.887292 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -581.448197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.048197 (E_RNA) where: Base-Base interactions energy: -321.155 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.018 local terms energy: -146.875123 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -555.471966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.671966 (E_RNA) where: Base-Base interactions energy: -317.865 where: short stacking energy: -125.346 Base-Backbone interact. energy: -1.021 local terms energy: -126.786008 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -567.111493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.711493 (E_RNA) where: Base-Base interactions energy: -322.621 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.140 local terms energy: -130.951146 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: -113.400 (S_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: 358 Temperature: 1.350000 Total energy: -543.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415659 (E_RNA) where: Base-Base interactions energy: -315.973 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.462 local terms energy: -114.980895 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -650.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987403 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.628 local terms energy: -163.740135 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -642.832633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.832633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632633 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.995 local terms energy: -166.232917 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -625.158781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758781 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.054 local terms energy: -150.691098 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -625.212102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.212102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012102 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.009 local terms energy: -156.907170 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -628.808135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.808135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208135 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -142.080 Base-Backbone interact. energy: -1.120 local terms energy: -159.035918 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -596.905199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505199 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.197 local terms energy: -133.392488 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -614.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278119 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.455 local terms energy: -143.327474 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -571.819694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419694 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.091 local terms energy: -141.826961 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -573.362707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.962707 (E_RNA) where: Base-Base interactions energy: -322.017 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.045 local terms energy: -137.900528 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: -113.400 (S_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: 359 Temperature: 1.350000 Total energy: -526.371847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.371847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.371847 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.270 local terms energy: -110.258791 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -653.331337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.331337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131337 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.140 local terms energy: -162.705225 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -635.050939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.050939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850939 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.128 local terms energy: -159.212807 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -634.775434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.775434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.375434 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.669 local terms energy: -163.129948 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -622.999682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.999682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799682 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.243 local terms energy: -151.171442 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -616.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.681420 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.080 local terms energy: -151.897373 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -588.010178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.810178 (E_RNA) where: Base-Base interactions energy: -334.944 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.276 local terms energy: -137.589948 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -598.026251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426251 (E_RNA) where: Base-Base interactions energy: -347.341 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.510 local terms energy: -139.440279 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -576.598175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398175 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.274 local terms energy: -129.431909 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -560.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892681 (E_RNA) where: Base-Base interactions energy: -336.790 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.952 local terms energy: -113.150344 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -564.214284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614284 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.031 local terms energy: -138.962670 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -652.291068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.291068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.091068 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -166.840 Base-Backbone interact. energy: -1.002 local terms energy: -163.280202 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -645.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.412174 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -157.819 Base-Backbone interact. energy: -1.285 local terms energy: -160.400477 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -633.155742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.155742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.955742 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.101 local terms energy: -154.687029 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -614.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706815 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.027 local terms energy: -156.635269 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -605.090723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690723 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.083 local terms energy: -154.598683 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -603.752231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.152231 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.447 local terms energy: -139.026251 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -597.412179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212179 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.946 local terms energy: -136.694089 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -587.824972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.424972 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.063 local terms energy: -130.320616 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -570.885625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.485625 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.497 local terms energy: -121.022301 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: -113.400 (S_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: 361 Temperature: 1.350000 Total energy: -579.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318622 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.292 local terms energy: -131.704184 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -657.384570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.384570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184570 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.247 local terms energy: -167.877809 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -643.934782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.934782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734782 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.681 local terms energy: -161.867950 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -617.327644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.327644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.127644 (E_RNA) where: Base-Base interactions energy: -347.204 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.017 local terms energy: -154.905816 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -637.484356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.484356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284356 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.163 local terms energy: -154.277666 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -623.383399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.383399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183399 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -144.772 Base-Backbone interact. energy: -1.248 local terms energy: -152.855585 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -614.070069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.070069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870069 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.053 local terms energy: -139.554720 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -612.332897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132897 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.002 local terms energy: -154.786096 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -570.053940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.253940 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.240 local terms energy: -128.299080 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -572.836605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.636605 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.590 local terms energy: -135.542969 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -562.623759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.023759 (E_RNA) where: Base-Base interactions energy: -334.870 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.221 local terms energy: -115.932260 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -640.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242760 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -144.362 Base-Backbone interact. energy: -0.457 local terms energy: -164.964459 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -636.902706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702706 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -152.789 Base-Backbone interact. energy: 1.312 local terms energy: -162.134083 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -615.557240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.557240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957240 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.252 local terms energy: -152.680749 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -610.656232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456232 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.555 local terms energy: -145.406786 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -627.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.478986 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.028 local terms energy: -146.977536 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -604.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929791 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -148.410 Base-Backbone interact. energy: 0.283 local terms energy: -132.695706 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -602.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.863919 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -140.689 Base-Backbone interact. energy: -0.173 local terms energy: -134.420195 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -574.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.707724 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.708 local terms energy: -141.459482 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -574.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231116 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -130.057 Base-Backbone interact. energy: -0.398 local terms energy: -137.996156 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -547.770840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.170840 (E_RNA) where: Base-Base interactions energy: -317.784 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.704 local terms energy: -117.682924 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -633.449979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049979 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.210 local terms energy: -157.531473 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -627.422803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.422803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222803 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.380 local terms energy: -151.541854 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -621.303167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.303167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903167 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.466 local terms energy: -157.519690 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -618.628371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.628371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.428371 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -143.761 Base-Backbone interact. energy: 1.968 local terms energy: -151.186288 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -609.386901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.186901 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.285 local terms energy: -146.647720 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -115.200 (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: 364 Temperature: 1.150000 Total energy: -601.513518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713518 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.008 local terms energy: -144.476750 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -578.045086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645086 (E_RNA) where: Base-Base interactions energy: -322.990 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.755 local terms energy: -140.900135 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -598.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526189 (E_RNA) where: Base-Base interactions energy: -344.542 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.649 local terms energy: -143.335703 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -591.314216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.914216 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.110 local terms energy: -138.777490 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -562.044651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.444651 (E_RNA) where: Base-Base interactions energy: -322.325 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.321 local terms energy: -127.798823 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -666.886132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.886132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686132 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.580 local terms energy: -163.614639 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -634.384887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.384887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184887 (E_RNA) where: Base-Base interactions energy: -354.065 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.348 local terms energy: -164.772033 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -623.562890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.562890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962890 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.194 local terms energy: -149.232378 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -111.600 (S_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: 365 Temperature: 1.050000 Total energy: -621.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066496 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.915 local terms energy: -149.377460 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -618.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775974 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.649 local terms energy: -143.136095 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -612.814102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.814102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.414102 (E_RNA) where: Base-Base interactions energy: -352.306 where: short stacking energy: -140.061 Base-Backbone interact. energy: 0.368 local terms energy: -147.476083 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -604.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.373524 (E_RNA) where: Base-Base interactions energy: -342.072 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.057 local terms energy: -151.525532 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -564.309285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.709285 (E_RNA) where: Base-Base interactions energy: -325.479 where: short stacking energy: -132.538 Base-Backbone interact. energy: 0.361 local terms energy: -127.591658 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -567.774880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.774880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.974880 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.177 local terms energy: -131.331741 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -555.059197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.059197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.259197 (E_RNA) where: Base-Base interactions energy: -307.155 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.469 local terms energy: -137.634559 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -109.800 (S_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: 366 Temperature: 0.900000 Total energy: -652.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235920 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.576 local terms energy: -165.052232 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -635.843153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.843153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.643153 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.714 local terms energy: -158.519708 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -630.242196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.242196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842196 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.320 local terms energy: -150.917137 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -609.924775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.324775 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.496 local terms energy: -148.773175 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -599.701158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101158 (E_RNA) where: Base-Base interactions energy: -337.920 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.509 local terms energy: -149.672102 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -597.449678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249678 (E_RNA) where: Base-Base interactions energy: -344.157 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.605 local terms energy: -137.487660 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -596.583816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183816 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -139.836 Base-Backbone interact. energy: 5.900 local terms energy: -145.204626 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -573.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.685664 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.138 local terms energy: -136.763362 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -566.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350289 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.457 local terms energy: -129.845548 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -554.579377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.579377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179377 (E_RNA) where: Base-Base interactions energy: -314.606 where: short stacking energy: -127.719 Base-Backbone interact. energy: 2.755 local terms energy: -129.327715 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -638.761186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.761186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561186 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.160 local terms energy: -152.842332 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -639.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.134206 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.407 local terms energy: -158.017122 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -620.961608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.961608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761608 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.034 local terms energy: -149.428560 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -602.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283515 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -146.029 Base-Backbone interact. energy: 0.580 local terms energy: -142.043855 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -619.001075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.001075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801075 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.149 local terms energy: -135.371955 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -601.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.944667 (E_RNA) where: Base-Base interactions energy: -354.197 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.445 local terms energy: -133.302857 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -582.506437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906437 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.660 local terms energy: -138.082703 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -585.029934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.229934 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -144.675 Base-Backbone interact. energy: 0.736 local terms energy: -136.816080 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -577.284426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.284426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.084426 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.828 local terms energy: -140.054729 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -559.226117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.226117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626117 (E_RNA) where: Base-Base interactions energy: -319.533 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.834 local terms energy: -127.259740 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -645.823581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.823581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423581 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -156.516 Base-Backbone interact. energy: 0.915 local terms energy: -151.085836 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -636.249778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.249778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049778 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.087 local terms energy: -150.957435 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -627.366093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.366093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166093 (E_RNA) where: Base-Base interactions energy: -355.554 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.435 local terms energy: -156.176846 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -616.829843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.829843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.629843 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.516 local terms energy: -144.905127 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -609.795697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595697 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.284 local terms energy: -145.650431 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -606.542460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342460 (E_RNA) where: Base-Base interactions energy: -350.380 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.412 local terms energy: -141.487171 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -591.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.264635 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.015 local terms energy: -151.248184 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: -108.000 (S_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: 368 Temperature: 1.250000 Total energy: -586.153726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.953726 (E_RNA) where: Base-Base interactions energy: -332.975 where: short stacking energy: -125.475 Base-Backbone interact. energy: -0.729 local terms energy: -137.249645 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -572.451424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.051424 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.135 local terms energy: -145.163668 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: -113.400 (S_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: 368 Temperature: 1.350000 Total energy: -556.733827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333827 (E_RNA) where: Base-Base interactions energy: -316.477 where: short stacking energy: -125.094 Base-Backbone interact. energy: -1.490 local terms energy: -125.366420 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -651.088872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.088872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888872 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.197 local terms energy: -158.087398 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -639.503538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.503538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103538 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.109 local terms energy: -161.798311 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -636.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315737 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.004 local terms energy: -157.279080 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -618.539741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.539741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.739741 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.513 local terms energy: -149.898404 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: -109.800 (S_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: 369 Temperature: 1.100000 Total energy: -602.144873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.544873 (E_RNA) where: Base-Base interactions energy: -335.692 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.474 local terms energy: -154.378944 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -595.594970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.194970 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.698 local terms energy: -129.211478 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -577.533602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.333602 (E_RNA) where: Base-Base interactions energy: -336.120 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.265 local terms energy: -126.367976 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -588.111939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311939 (E_RNA) where: Base-Base interactions energy: -326.197 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.832 local terms energy: -151.356484 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -574.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720427 (E_RNA) where: Base-Base interactions energy: -327.210 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.441 local terms energy: -133.069196 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: -113.400 (S_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: 369 Temperature: 1.350000 Total energy: -560.382740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982740 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.218 local terms energy: -122.676336 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -638.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509988 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -151.700 Base-Backbone interact. energy: 0.033 local terms energy: -151.990393 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -647.937961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.937961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737961 (E_RNA) where: Base-Base interactions energy: -361.024 where: short stacking energy: -154.842 Base-Backbone interact. energy: 0.020 local terms energy: -171.771747 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -624.682917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.682917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.282917 (E_RNA) where: Base-Base interactions energy: -365.168 where: short stacking energy: -144.524 Base-Backbone interact. energy: 0.723 local terms energy: -146.838430 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -608.530991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130991 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.253 local terms energy: -134.770723 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -602.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881428 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.122 local terms energy: -146.507256 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: -115.200 (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: 370 Temperature: 1.150000 Total energy: -595.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.590526 (E_RNA) where: Base-Base interactions energy: -335.472 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.362 local terms energy: -147.755906 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -587.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.725889 (E_RNA) where: Base-Base interactions energy: -336.338 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.033 local terms energy: -136.935668 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -576.195645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.795645 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.516 local terms energy: -131.204362 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -563.824091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624091 (E_RNA) where: Base-Base interactions energy: -312.722 where: short stacking energy: -127.363 Base-Backbone interact. energy: -1.402 local terms energy: -134.500547 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -546.538498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338498 (E_RNA) where: Base-Base interactions energy: -303.730 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.838 local terms energy: -126.770904 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -643.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.921107 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -153.612 Base-Backbone interact. energy: 0.252 local terms energy: -150.162642 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -638.025897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.025897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625897 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.184 local terms energy: -155.539305 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -630.783308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.783308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.583308 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.949 local terms energy: -164.547419 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -622.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418380 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.304 local terms energy: -152.437474 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: -115.200 (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: 371 Temperature: 1.100000 Total energy: -607.794609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.594609 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.011 local terms energy: -151.557422 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -605.245510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645510 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.106 local terms energy: -144.440524 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -584.649253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.449253 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -135.770 Base-Backbone interact. energy: 1.379 local terms energy: -135.907234 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -566.210993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610993 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -129.973 Base-Backbone interact. energy: 0.810 local terms energy: -133.958433 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -581.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.876306 (E_RNA) where: Base-Base interactions energy: -329.129 where: short stacking energy: -134.940 Base-Backbone interact. energy: 0.918 local terms energy: -143.508540 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -563.229980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.829980 (E_RNA) where: Base-Base interactions energy: -317.308 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.028 local terms energy: -132.493917 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -658.823607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.823607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423607 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.569 local terms energy: -163.444391 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -630.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434977 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.957 local terms energy: -146.584075 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -632.207861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.207861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.807861 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.948 local terms energy: -165.959771 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -615.023794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.023794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.823794 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.616 local terms energy: -139.156467 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -611.008755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.008755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.608755 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.149 local terms energy: -144.629365 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -599.615161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015161 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.406 local terms energy: -137.977996 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -590.330683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330683 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.176 local terms energy: -146.986113 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -572.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797777 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -143.365 Base-Backbone interact. energy: 5.175 local terms energy: -126.345210 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -565.326583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.926583 (E_RNA) where: Base-Base interactions energy: -309.559 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.026 local terms energy: -142.341505 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -113.400 (S_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: 372 Temperature: 1.350000 Total energy: -582.343220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.143220 (E_RNA) where: Base-Base interactions energy: -329.609 where: short stacking energy: -134.165 Base-Backbone interact. energy: 0.138 local terms energy: -138.342951 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -654.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165187 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.220 local terms energy: -163.741480 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -630.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005992 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.433 local terms energy: -162.763322 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -109.800 (S_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: 373 Temperature: 1.000000 Total energy: -623.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928818 (E_RNA) where: Base-Base interactions energy: -354.962 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.041 local terms energy: -152.926006 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -618.313086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.313086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913086 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.757 local terms energy: -146.129389 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -589.867068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667068 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.065 local terms energy: -135.253470 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: -115.200 (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: 373 Temperature: 1.150000 Total energy: -609.405763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.405763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005763 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.013 local terms energy: -136.378541 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -573.014441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414441 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.587 local terms energy: -128.228300 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -581.105488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.905488 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.003 local terms energy: -148.524267 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -582.422623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022623 (E_RNA) where: Base-Base interactions energy: -336.321 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.084 local terms energy: -132.617659 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: -113.400 (S_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: 373 Temperature: 1.350000 Total energy: -586.145622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.745622 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -145.132 Base-Backbone interact. energy: 1.554 local terms energy: -117.122257 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -645.643404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.643404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443404 (E_RNA) where: Base-Base interactions energy: -373.837 where: short stacking energy: -144.248 Base-Backbone interact. energy: -1.219 local terms energy: -155.387804 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -649.590516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.590516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390516 (E_RNA) where: Base-Base interactions energy: -366.458 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.022 local terms energy: -167.911091 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -619.347648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.347648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147648 (E_RNA) where: Base-Base interactions energy: -353.185 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.499 local terms energy: -150.463965 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -614.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920482 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.897 local terms energy: -153.020279 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -618.834646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.834646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434646 (E_RNA) where: Base-Base interactions energy: -362.856 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.610 local terms energy: -141.968542 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -596.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745625 (E_RNA) where: Base-Base interactions energy: -338.437 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.306 local terms energy: -143.003341 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -596.761312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.161312 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.378 local terms energy: -137.270858 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -588.396313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796313 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.096 local terms energy: -136.664325 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -556.370356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.170356 (E_RNA) where: Base-Base interactions energy: -309.005 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.233 local terms energy: -131.932374 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -576.133774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.933774 (E_RNA) where: Base-Base interactions energy: -330.910 where: short stacking energy: -125.410 Base-Backbone interact. energy: -1.350 local terms energy: -129.765284 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -652.149316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.149316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.949316 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.837 local terms energy: -167.066981 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -645.747577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.747577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547577 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.632 local terms energy: -156.983164 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -619.677439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.677439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277439 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.185 local terms energy: -144.164088 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -626.542624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.542624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342624 (E_RNA) where: Base-Base interactions energy: -351.509 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.081 local terms energy: -159.752952 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -616.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590098 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -150.365 Base-Backbone interact. energy: -1.045 local terms energy: -150.480808 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -597.007291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.807291 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.443 local terms energy: -147.373696 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -600.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.444842 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.870 local terms energy: -132.404525 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -577.891532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.491532 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.338 local terms energy: -139.045695 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -573.758460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158460 (E_RNA) where: Base-Base interactions energy: -329.073 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.010 local terms energy: -133.075435 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -546.519435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.319435 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -126.168 Base-Backbone interact. energy: -0.784 local terms energy: -111.803489 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -654.116224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.116224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.916224 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.464 local terms energy: -165.480279 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -637.790270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.790270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.390270 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.273 local terms energy: -154.418862 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: -113.400 (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: 376 Temperature: 1.000000 Total energy: -637.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.586316 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.547 local terms energy: -154.428852 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -631.087737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887737 (E_RNA) where: Base-Base interactions energy: -357.626 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.171 local terms energy: -158.662664 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -612.228098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.828098 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.194 local terms energy: -163.395310 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -113.400 (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: 376 Temperature: 1.150000 Total energy: -593.744974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544974 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.362 local terms energy: -144.713646 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -596.615361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.415361 (E_RNA) where: Base-Base interactions energy: -340.819 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.484 local terms energy: -140.112906 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -597.554808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.754808 (E_RNA) where: Base-Base interactions energy: -353.761 where: short stacking energy: -146.690 Base-Backbone interact. energy: 1.263 local terms energy: -135.256723 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -582.622826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022826 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.288 local terms energy: -133.396296 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -571.918416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318416 (E_RNA) where: Base-Base interactions energy: -328.026 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.142 local terms energy: -132.150355 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -651.338200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.338200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938200 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.336 local terms energy: -162.484908 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -637.597195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.597195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.197195 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.810 local terms energy: -150.618570 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -627.327513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.327513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927513 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -155.178 Base-Backbone interact. energy: -1.180 local terms energy: -156.711941 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -622.550162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.550162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150162 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -150.085 Base-Backbone interact. energy: 0.622 local terms energy: -154.964890 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -609.929708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.729708 (E_RNA) where: Base-Base interactions energy: -354.134 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.157 local terms energy: -140.437989 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -604.188030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788030 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -139.973 Base-Backbone interact. energy: -1.910 local terms energy: -127.781199 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -584.401970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.201970 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.007 local terms energy: -130.902788 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -577.756194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356194 (E_RNA) where: Base-Base interactions energy: -334.840 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.454 local terms energy: -129.062402 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -562.368046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.968046 (E_RNA) where: Base-Base interactions energy: -315.681 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.299 local terms energy: -132.988664 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: -113.400 (S_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: 377 Temperature: 1.350000 Total energy: -559.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.885698 (E_RNA) where: Base-Base interactions energy: -324.908 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.920 local terms energy: -120.057533 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -648.211821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.211821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011821 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.222 local terms energy: -156.909842 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -627.816120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.816120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616120 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.167 local terms energy: -152.657051 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -630.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842523 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.549 local terms energy: -152.868632 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -609.721268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121268 (E_RNA) where: Base-Base interactions energy: -353.730 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.196 local terms energy: -144.195995 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -611.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627046 (E_RNA) where: Base-Base interactions energy: -358.759 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.041 local terms energy: -137.826660 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -593.806078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606078 (E_RNA) where: Base-Base interactions energy: -347.485 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.478 local terms energy: -130.642684 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -586.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.845840 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -134.815 Base-Backbone interact. energy: -1.604 local terms energy: -149.011253 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -585.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.420780 (E_RNA) where: Base-Base interactions energy: -339.148 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.344 local terms energy: -133.929373 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -578.637111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.237111 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -136.302 Base-Backbone interact. energy: 0.568 local terms energy: -134.760465 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -558.643658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.443658 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.940 local terms energy: -123.304389 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -648.194728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.194728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994728 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.285 local terms energy: -153.367169 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -635.134411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.934411 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.024 local terms energy: -157.041891 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -627.247849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047849 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.199 local terms energy: -153.869909 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -615.542732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.342732 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.323 local terms energy: -144.125069 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -612.200356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.200356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600356 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -151.352 Base-Backbone interact. energy: -2.530 local terms energy: -139.944604 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -582.535443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.135443 (E_RNA) where: Base-Base interactions energy: -340.463 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.643 local terms energy: -128.029382 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -579.793568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593568 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.705 local terms energy: -131.601235 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -591.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975918 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.059 local terms energy: -144.094036 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -562.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.409579 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.621 local terms energy: -125.028327 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -542.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201632 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.229 local terms energy: -120.413652 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -644.698172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.698172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.498172 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.477 local terms energy: -162.734069 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -638.361279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.361279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761279 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.527 local terms energy: -167.633384 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: -111.600 (S_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: 380 Temperature: 1.000000 Total energy: -637.206650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.206650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006650 (E_RNA) where: Base-Base interactions energy: -361.745 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.860 local terms energy: -159.401379 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -613.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456352 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.225 local terms energy: -147.852068 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -590.906712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.506712 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -136.446 Base-Backbone interact. energy: -0.313 local terms energy: -147.154066 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -595.346681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746681 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.381 local terms energy: -136.936852 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -586.776356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376356 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.061 local terms energy: -140.827633 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -586.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.092893 (E_RNA) where: Base-Base interactions energy: -339.770 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.433 local terms energy: -131.206773 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -585.595850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995850 (E_RNA) where: Base-Base interactions energy: -339.139 where: short stacking energy: -136.677 Base-Backbone interact. energy: 0.540 local terms energy: -135.396624 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -541.132074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.132074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.332074 (E_RNA) where: Base-Base interactions energy: -305.434 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.395 local terms energy: -125.503376 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -109.800 (S_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: 381 Temperature: 0.900000 Total energy: -647.818638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.818638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618638 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.621 local terms energy: -167.295127 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -648.871513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.871513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471513 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.071 local terms energy: -158.297889 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -623.443868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.443868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.243868 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.061 local terms energy: -150.510840 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -615.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589501 (E_RNA) where: Base-Base interactions energy: -354.849 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.404 local terms energy: -147.860384 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -583.542876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.142876 (E_RNA) where: Base-Base interactions energy: -333.216 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.011 local terms energy: -136.915054 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -605.829679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.629679 (E_RNA) where: Base-Base interactions energy: -345.080 where: short stacking energy: -136.079 Base-Backbone interact. energy: 0.460 local terms energy: -146.962090 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -599.393699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193699 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.074 local terms energy: -134.648801 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -568.233423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033423 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.216 local terms energy: -133.006907 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -576.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.589854 (E_RNA) where: Base-Base interactions energy: -317.829 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.001 local terms energy: -145.759257 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -556.839967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.639967 (E_RNA) where: Base-Base interactions energy: -301.699 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.793 local terms energy: -139.147757 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -649.985834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.985834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.785834 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.040 local terms energy: -171.628857 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -638.630403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.630403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430403 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.314 local terms energy: -157.057656 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -618.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411409 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.240 local terms energy: -143.678090 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -621.613481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.613481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413481 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.067 local terms energy: -156.362632 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -613.429333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229333 (E_RNA) where: Base-Base interactions energy: -341.587 where: short stacking energy: -148.557 Base-Backbone interact. energy: -1.033 local terms energy: -158.471817 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -609.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846826 (E_RNA) where: Base-Base interactions energy: -348.641 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.703 local terms energy: -146.502865 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -594.612837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.612837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212837 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.081 local terms energy: -137.828830 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -577.570902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.970902 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.243 local terms energy: -122.532488 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -583.544273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.544273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.344273 (E_RNA) where: Base-Base interactions energy: -347.553 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.421 local terms energy: -120.370078 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -578.866209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466209 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.101 local terms energy: -129.696966 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -650.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905579 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.494 local terms energy: -161.597267 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -636.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895607 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.294 local terms energy: -158.099543 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -638.357189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157189 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.435 local terms energy: -149.727724 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -611.672808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.672808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472808 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.304 local terms energy: -152.735020 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -614.439490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839490 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.408 local terms energy: -146.044626 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -590.767331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.167331 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.974 local terms energy: -131.286489 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -573.027776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627776 (E_RNA) where: Base-Base interactions energy: -322.400 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.049 local terms energy: -137.277405 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -582.412004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812004 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.683 local terms energy: -129.645076 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -572.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607780 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -133.550 Base-Backbone interact. energy: 0.917 local terms energy: -137.983523 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -561.217803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617803 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.544 local terms energy: -109.301013 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -650.506410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.506410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306410 (E_RNA) where: Base-Base interactions energy: -371.774 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.301 local terms energy: -163.896216 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -638.421265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.421265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821265 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.001 local terms energy: -156.970284 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: -111.600 (S_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: 384 Temperature: 1.000000 Total energy: -597.391703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991703 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.968 local terms energy: -136.603773 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -633.880081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.880081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480081 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.105 local terms energy: -148.081955 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -622.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.086485 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -154.518 Base-Backbone interact. energy: -1.130 local terms energy: -138.161290 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833768 (E_RNA) where: Base-Base interactions energy: -320.734 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.694 local terms energy: -143.404976 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -585.103898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503898 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.771 local terms energy: -139.891485 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -573.158160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.358160 (E_RNA) where: Base-Base interactions energy: -335.741 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.709 local terms energy: -126.908129 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -567.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.239280 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.283 local terms energy: -122.998589 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -562.730064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530064 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.771 local terms energy: -127.892189 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -647.430831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.430831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030831 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -165.311 Base-Backbone interact. energy: 2.131 local terms energy: -156.464113 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -648.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435315 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.580 local terms energy: -156.458864 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -616.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586109 (E_RNA) where: Base-Base interactions energy: -349.391 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.250 local terms energy: -153.944834 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -626.813819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.213819 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.671 local terms energy: -149.428889 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -608.312282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.712282 (E_RNA) where: Base-Base interactions energy: -355.429 where: short stacking energy: -140.652 Base-Backbone interact. energy: -1.502 local terms energy: -139.781248 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -592.820060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420060 (E_RNA) where: Base-Base interactions energy: -324.865 where: short stacking energy: -138.281 Base-Backbone interact. energy: -1.279 local terms energy: -153.276768 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -584.810637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210637 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.454 local terms energy: -134.943408 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -575.518094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318094 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.247 local terms energy: -124.516303 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -543.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195589 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.614 local terms energy: -122.262502 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -550.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429859 (E_RNA) where: Base-Base interactions energy: -304.278 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.687 local terms energy: -130.464925 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -646.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833540 (E_RNA) where: Base-Base interactions energy: -369.621 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.042 local terms energy: -163.171223 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -640.593580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.593580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.393580 (E_RNA) where: Base-Base interactions energy: -369.446 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.292 local terms energy: -155.656151 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -628.732095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.732095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532095 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.275 local terms energy: -155.804675 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -622.491040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.491040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891040 (E_RNA) where: Base-Base interactions energy: -354.130 where: short stacking energy: -144.808 Base-Backbone interact. energy: 0.089 local terms energy: -156.850295 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -605.421179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221179 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.324 local terms energy: -151.651037 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -600.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.926468 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.672 local terms energy: -136.936365 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -579.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.522302 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.389 local terms energy: -127.460211 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -584.512644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912644 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.849 local terms energy: -138.586450 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -560.099156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.299156 (E_RNA) where: Base-Base interactions energy: -316.970 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.353 local terms energy: -132.976053 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -542.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.170118 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.932 local terms energy: -119.345771 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -656.547027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.547027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347027 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.649 local terms energy: -156.446595 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -648.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918911 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.426 local terms energy: -163.319693 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -635.458379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.458379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058379 (E_RNA) where: Base-Base interactions energy: -364.995 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.207 local terms energy: -156.856318 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -609.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064053 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.033 local terms energy: -135.249212 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -615.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398335 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.417 local terms energy: -144.425079 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -597.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.650119 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -145.352 Base-Backbone interact. energy: -1.055 local terms energy: -137.644293 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -595.630705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.430705 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.575 local terms energy: -139.587762 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -575.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607639 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.017 local terms energy: -135.930957 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -557.786487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786487 (E_RNA) where: Base-Base interactions energy: -315.168 where: short stacking energy: -127.210 Base-Backbone interact. energy: 0.210 local terms energy: -134.828755 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -532.697670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097670 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.423 local terms energy: -114.176238 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -645.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.710562 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.927 local terms energy: -165.490869 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -641.219036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619036 (E_RNA) where: Base-Base interactions energy: -365.630 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.727 local terms energy: -163.262021 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -111.600 (S_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: 388 Temperature: 1.000000 Total energy: -632.957163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.957163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757163 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.113 local terms energy: -163.039642 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -625.040909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440909 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.003 local terms energy: -151.734640 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -607.736533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.936533 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.199 local terms energy: -136.069139 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: -109.800 (S_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: 388 Temperature: 1.150000 Total energy: -598.331693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931693 (E_RNA) where: Base-Base interactions energy: -349.814 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.630 local terms energy: -134.487494 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -597.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148892 (E_RNA) where: Base-Base interactions energy: -356.608 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.440 local terms energy: -125.100744 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -582.938376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.138376 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -148.438 Base-Backbone interact. energy: 0.461 local terms energy: -132.218736 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -535.493742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.293742 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -109.847 Base-Backbone interact. energy: 0.855 local terms energy: -127.116395 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -557.660891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260891 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.380 local terms energy: -129.946803 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -656.827293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.827293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627293 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.668 local terms energy: -161.930151 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -649.204489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.204489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004489 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -157.555 Base-Backbone interact. energy: -1.236 local terms energy: -159.212535 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -632.670348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.670348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470348 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.526 local terms energy: -148.938644 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -626.420260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.420260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.220260 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.237 local terms energy: -138.875849 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -595.867142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267142 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.357 local terms energy: -144.260208 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -606.083356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.883356 (E_RNA) where: Base-Base interactions energy: -348.048 where: short stacking energy: -139.653 Base-Backbone interact. energy: 0.250 local terms energy: -143.085182 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -589.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146667 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.910 local terms energy: -156.489187 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -597.025909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.625909 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.151 local terms energy: -130.902906 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -561.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.678167 (E_RNA) where: Base-Base interactions energy: -333.158 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.172 local terms energy: -121.094849 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -556.196678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.996678 (E_RNA) where: Base-Base interactions energy: -311.219 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.169 local terms energy: -129.608563 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -651.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366160 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.006 local terms energy: -158.009671 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -648.424240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.424240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024240 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -155.195 Base-Backbone interact. energy: 1.981 local terms energy: -168.666331 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -630.447918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.247918 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.411 local terms energy: -149.444588 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -622.952192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.952192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552192 (E_RNA) where: Base-Base interactions energy: -358.878 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.062 local terms energy: -150.945739 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -606.854248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.654248 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -147.113 Base-Backbone interact. energy: 2.949 local terms energy: -147.331404 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -600.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.003144 (E_RNA) where: Base-Base interactions energy: -341.587 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.089 local terms energy: -145.326862 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -596.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837688 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -142.280 Base-Backbone interact. energy: -1.017 local terms energy: -140.859265 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -583.452981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.852981 (E_RNA) where: Base-Base interactions energy: -336.051 where: short stacking energy: -135.002 Base-Backbone interact. energy: 0.073 local terms energy: -135.875784 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -571.059796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.059796 (E_RNA) where: Base-Base interactions energy: -316.901 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.038 local terms energy: -146.120681 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -539.817433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017433 (E_RNA) where: Base-Base interactions energy: -300.605 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.385 local terms energy: -129.877016 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -652.125095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.125095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.725095 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.673 local terms energy: -155.770010 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -645.505134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105134 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.000 local terms energy: -162.025084 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -636.831581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.631581 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.009 local terms energy: -156.849873 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -624.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744740 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -144.415 Base-Backbone interact. energy: 0.739 local terms energy: -153.794485 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -607.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.863974 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.622 local terms energy: -151.171583 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -109.800 (S_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: 391 Temperature: 1.150000 Total energy: -608.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505063 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.627 local terms energy: -140.345231 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -595.941245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.741245 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.508 local terms energy: -137.975208 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -583.877642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677642 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.414 local terms energy: -138.069908 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -568.070976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270976 (E_RNA) where: Base-Base interactions energy: -327.423 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.525 local terms energy: -131.242318 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -526.079756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.479756 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.434 local terms energy: -117.137634 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -648.813045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.813045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613045 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.342 local terms energy: -154.976487 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -115.200 (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: 392 Temperature: 0.950000 Total energy: -642.106039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706039 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.486 local terms energy: -160.040238 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -635.224432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.224432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.024432 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.629 local terms energy: -154.605707 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -637.229617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.229617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.029617 (E_RNA) where: Base-Base interactions energy: -349.757 where: short stacking energy: -150.857 Base-Backbone interact. energy: 0.676 local terms energy: -172.948466 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -598.903524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.703524 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -141.379 Base-Backbone interact. energy: 0.482 local terms energy: -143.319965 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -603.703500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303500 (E_RNA) where: Base-Base interactions energy: -346.499 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.503 local terms energy: -143.301684 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -585.432908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032908 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.287 local terms energy: -139.741070 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -581.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826251 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.173 local terms energy: -127.502750 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -567.298947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.298947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898947 (E_RNA) where: Base-Base interactions energy: -317.290 where: short stacking energy: -129.484 Base-Backbone interact. energy: 2.996 local terms energy: -140.274375 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -541.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.087178 (E_RNA) where: Base-Base interactions energy: -300.824 where: short stacking energy: -119.686 Base-Backbone interact. energy: 2.080 local terms energy: -129.342983 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -649.163941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.163941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763941 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.212 local terms energy: -162.002198 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -630.173158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.173158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973158 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.187 local terms energy: -154.611069 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -633.353712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.353712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953712 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.892 local terms energy: -150.562636 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -634.450168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.450168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250168 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -154.171 Base-Backbone interact. energy: 0.199 local terms energy: -157.904871 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -595.201037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.001037 (E_RNA) where: Base-Base interactions energy: -336.514 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.069 local terms energy: -143.417638 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -592.362786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.162786 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.675 local terms energy: -147.739667 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -584.888175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288175 (E_RNA) where: Base-Base interactions energy: -342.722 where: short stacking energy: -141.243 Base-Backbone interact. energy: -1.333 local terms energy: -129.232570 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -585.286220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086220 (E_RNA) where: Base-Base interactions energy: -330.305 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.089 local terms energy: -139.692549 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -587.479846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079846 (E_RNA) where: Base-Base interactions energy: -336.335 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.157 local terms energy: -137.588418 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -113.400 (S_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: 393 Temperature: 1.350000 Total energy: -562.655561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.255561 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -139.198 Base-Backbone interact. energy: 2.040 local terms energy: -118.731758 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -657.097086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.097086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697086 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.003 local terms energy: -169.075172 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -646.187079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987079 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.008 local terms energy: -166.841449 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -641.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644076 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.250 local terms energy: -150.579402 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: -111.600 (S_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: 394 Temperature: 1.050000 Total energy: -604.367396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967396 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.180 local terms energy: -140.726935 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -611.275266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875266 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.295 local terms energy: -150.074490 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -603.038628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838628 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.347 local terms energy: -132.339585 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -577.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897508 (E_RNA) where: Base-Base interactions energy: -342.148 where: short stacking energy: -130.129 Base-Backbone interact. energy: -1.100 local terms energy: -118.649852 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -583.989483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.589483 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -135.772 Base-Backbone interact. energy: 0.088 local terms energy: -130.186928 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -574.441332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.041332 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -133.096 Base-Backbone interact. energy: -1.208 local terms energy: -142.934245 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: -113.400 (S_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: 394 Temperature: 1.350000 Total energy: -550.128993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928993 (E_RNA) where: Base-Base interactions energy: -318.132 where: short stacking energy: -123.278 Base-Backbone interact. energy: 0.171 local terms energy: -116.967950 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -660.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518152 (E_RNA) where: Base-Base interactions energy: -373.693 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.001 local terms energy: -171.823503 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -115.200 (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: 395 Temperature: 0.950000 Total energy: -642.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797284 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.274 local terms energy: -169.243234 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -620.320615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.320615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.120615 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.002 local terms energy: -154.431823 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -631.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.015494 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.741 local terms energy: -142.871824 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -591.521648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.321648 (E_RNA) where: Base-Base interactions energy: -336.071 where: short stacking energy: -133.336 Base-Backbone interact. energy: 0.314 local terms energy: -140.564478 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -592.020336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620336 (E_RNA) where: Base-Base interactions energy: -348.656 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.260 local terms energy: -129.704462 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -579.172239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972239 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -137.762 Base-Backbone interact. energy: 2.164 local terms energy: -117.400570 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -575.387174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787174 (E_RNA) where: Base-Base interactions energy: -336.781 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.842 local terms energy: -126.163473 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -551.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828132 (E_RNA) where: Base-Base interactions energy: -323.162 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.093 local terms energy: -120.573087 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -555.546617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.346617 (E_RNA) where: Base-Base interactions energy: -312.831 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.228 local terms energy: -127.926163 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -641.562290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.162290 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.728 local terms energy: -164.951109 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -644.738741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338741 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.004 local terms energy: -158.540497 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -633.766356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.766356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.566356 (E_RNA) where: Base-Base interactions energy: -366.130 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.482 local terms energy: -151.953918 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -634.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228712 (E_RNA) where: Base-Base interactions energy: -366.685 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.950 local terms energy: -151.594151 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -607.332754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.332754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132754 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.671 local terms energy: -141.281999 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -566.428835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.628835 (E_RNA) where: Base-Base interactions energy: -327.489 where: short stacking energy: -131.459 Base-Backbone interact. energy: 1.350 local terms energy: -130.489500 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: -109.800 (S_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: 396 Temperature: 1.200000 Total energy: -582.508413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.908413 (E_RNA) where: Base-Base interactions energy: -341.864 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.163 local terms energy: -127.881636 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -576.031760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831760 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.247 local terms energy: -135.098927 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -556.157189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.557189 (E_RNA) where: Base-Base interactions energy: -318.740 where: short stacking energy: -128.976 Base-Backbone interact. energy: -0.231 local terms energy: -125.586428 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -553.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.302491 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -125.743 Base-Backbone interact. energy: -1.409 local terms energy: -123.445808 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -649.299608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.299608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699608 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.790 local terms energy: -159.837646 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -643.307506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.307506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907506 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -158.911 Base-Backbone interact. energy: 1.507 local terms energy: -156.410576 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -631.539136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.539136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.139136 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.820 local terms energy: -160.895754 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -633.089283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.089283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689283 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.578 local terms energy: -154.635358 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: -113.400 (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: 397 Temperature: 1.100000 Total energy: -607.975811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575811 (E_RNA) where: Base-Base interactions energy: -347.343 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.511 local terms energy: -146.721567 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -588.202626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602626 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -141.893 Base-Backbone interact. energy: 1.165 local terms energy: -122.171183 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -111.600 (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: 397 Temperature: 1.200000 Total energy: -562.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.409790 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.054 local terms energy: -118.082201 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -581.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218543 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.229 local terms energy: -133.708761 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -561.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.530632 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.107 local terms energy: -134.305119 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -556.790563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.390563 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -129.057 Base-Backbone interact. energy: 0.140 local terms energy: -121.466116 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -647.423158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.423158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.223158 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.804 local terms energy: -163.006622 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -115.200 (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: 398 Temperature: 0.950000 Total energy: -640.009064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.009064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609064 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -155.376 Base-Backbone interact. energy: 0.353 local terms energy: -159.340457 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -630.999278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.999278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799278 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.451 local terms energy: -153.862446 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -617.661949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.661949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461949 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.468 local terms energy: -150.563470 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -115.200 (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: 398 Temperature: 1.100000 Total energy: -603.766804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.366804 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.657 local terms energy: -146.467714 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -590.518505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.118505 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.397 local terms energy: -128.830439 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -588.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.081686 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -125.416 Base-Backbone interact. energy: 0.715 local terms energy: -137.263370 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: -111.600 (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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -577.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953327 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -129.527 Base-Backbone interact. energy: 0.210 local terms energy: -134.766740 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -588.161304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.961304 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.226 local terms energy: -138.920052 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -542.945778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.945778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.545778 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -116.516 Base-Backbone interact. energy: 0.322 local terms energy: -137.022054 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -651.904686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.904686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504686 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.354 local terms energy: -158.352662 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -630.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443218 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.409 local terms energy: -155.862341 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -643.042771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642771 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.857 local terms energy: -151.267340 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -618.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621896 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.373 local terms energy: -146.443181 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: -115.200 (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: 399 Temperature: 1.100000 Total energy: -600.606654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406654 (E_RNA) where: Base-Base interactions energy: -340.923 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.102 local terms energy: -144.381205 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -591.747086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.547086 (E_RNA) where: Base-Base interactions energy: -336.838 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.101 local terms energy: -139.608716 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -574.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078395 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.016 local terms energy: -144.406442 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -568.251461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.451461 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.208 local terms energy: -139.613734 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -548.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.881017 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.174 local terms energy: -120.660730 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -537.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.045595 (E_RNA) where: Base-Base interactions energy: -305.773 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.225 local terms energy: -122.047367 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: -109.800 (S_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: 400 Temperature: 0.900000 Total energy: -650.419441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.419441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219441 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.531 local terms energy: -168.210139 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -640.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909309 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -150.105 Base-Backbone interact. energy: -1.468 local terms energy: -153.439564 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: -115.200 (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: 400 Temperature: 1.000000 Total energy: -625.294066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.294066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.094066 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.368 local terms energy: -147.523514 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -625.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869625 (E_RNA) where: Base-Base interactions energy: -357.682 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.002 local terms energy: -152.185482 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -115.200 (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: 400 Temperature: 1.100000 Total energy: -616.612958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.612958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412958 (E_RNA) where: Base-Base interactions energy: -350.615 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.189 local terms energy: -150.608801 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -579.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570762 (E_RNA) where: Base-Base interactions energy: -330.460 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.673 local terms energy: -135.438178 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -571.777019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.377019 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.528 local terms energy: -130.676062 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.959911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.559911 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.523 local terms energy: -132.638567 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -546.811106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.011106 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.830 local terms energy: -122.437670 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -536.926450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.926450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326450 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -117.623 Base-Backbone interact. energy: 3.642 local terms energy: -116.079794 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -653.005514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.005514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805514 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.126 local terms energy: -156.637679 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -633.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.849172 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.175 local terms energy: -157.264140 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -627.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072795 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -163.369 Base-Backbone interact. energy: -1.197 local terms energy: -153.644694 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -623.580766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.580766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380766 (E_RNA) where: Base-Base interactions energy: -349.275 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.045 local terms energy: -159.060370 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -115.200 (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: 401 Temperature: 1.100000 Total energy: -608.057430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.457430 (E_RNA) where: Base-Base interactions energy: -356.038 where: short stacking energy: -141.755 Base-Backbone interact. energy: 0.011 local terms energy: -140.430606 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.298817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.098817 (E_RNA) where: Base-Base interactions energy: -320.505 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.188 local terms energy: -140.406272 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -559.894989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.294989 (E_RNA) where: Base-Base interactions energy: -310.376 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.538 local terms energy: -137.380982 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -569.638877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.238877 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.074 local terms energy: -138.297426 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -557.883803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.883803 (E_RNA) where: Base-Base interactions energy: -313.655 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.129 local terms energy: -136.535009 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -544.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.567736 (E_RNA) where: Base-Base interactions energy: -305.496 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.310 local terms energy: -125.761779 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -652.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674906 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.498 local terms energy: -165.672507 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -628.373655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.373655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.173655 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.345 local terms energy: -151.233469 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -635.618354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.618354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218354 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.875 local terms energy: -165.127890 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -601.061235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.861235 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -149.011 Base-Backbone interact. energy: 1.247 local terms energy: -146.909212 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -115.200 (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: 402 Temperature: 1.100000 Total energy: -595.695143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495143 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.140 local terms energy: -134.671231 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -566.971114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171114 (E_RNA) where: Base-Base interactions energy: -327.916 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.370 local terms energy: -128.884928 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: -109.800 (S_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: 402 Temperature: 1.200000 Total energy: -567.351134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.551134 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.041 local terms energy: -128.030914 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -571.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.392896 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.148 local terms energy: -138.935737 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -550.137375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.737375 (E_RNA) where: Base-Base interactions energy: -308.259 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.556 local terms energy: -127.922431 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -571.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226404 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.239 local terms energy: -132.672540 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -657.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146955 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.564 local terms energy: -165.262003 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: -115.200 (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: 403 Temperature: 0.950000 Total energy: -638.903210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.903210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703210 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.587 local terms energy: -155.665989 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: -115.200 (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: 403 Temperature: 1.000000 Total energy: -619.999865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.999865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799865 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.335 local terms energy: -143.283551 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -642.579855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.579855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179855 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.401 local terms energy: -161.593733 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -598.361839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.761839 (E_RNA) where: Base-Base interactions energy: -343.938 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.139 local terms energy: -142.685729 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -583.260482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.860482 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.981 local terms energy: -125.305746 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -575.799553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.599553 (E_RNA) where: Base-Base interactions energy: -324.606 where: short stacking energy: -130.609 Base-Backbone interact. energy: -1.861 local terms energy: -134.132789 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -577.759807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559807 (E_RNA) where: Base-Base interactions energy: -334.423 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.190 local terms energy: -127.946328 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -562.785434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985434 (E_RNA) where: Base-Base interactions energy: -331.680 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.554 local terms energy: -120.750876 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -553.940825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.140825 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.243 local terms energy: -130.352238 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: -109.800 (S_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: 404 Temperature: 0.900000 Total energy: -650.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908411 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.515 local terms energy: -165.781155 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -642.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.855743 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.284 local terms energy: -161.570549 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -634.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.087690 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.458 local terms energy: -162.698431 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -616.929030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.929030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.729030 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -143.362 Base-Backbone interact. energy: 2.336 local terms energy: -141.812499 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -609.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161665 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.737 local terms energy: -148.567220 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -607.695801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.295801 (E_RNA) where: Base-Base interactions energy: -350.810 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.416 local terms energy: -143.070231 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -580.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408917 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -133.385 Base-Backbone interact. energy: 0.651 local terms energy: -140.555827 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -568.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.931215 (E_RNA) where: Base-Base interactions energy: -323.605 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.105 local terms energy: -129.220712 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -566.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026947 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.035 local terms energy: -120.963354 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: -113.400 (S_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: 404 Temperature: 1.350000 Total energy: -528.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680874 (E_RNA) where: Base-Base interactions energy: -303.517 where: short stacking energy: -115.214 Base-Backbone interact. energy: 0.307 local terms energy: -115.523039 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -656.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658261 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.167 local terms energy: -158.213684 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: -115.200 (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: 405 Temperature: 0.950000 Total energy: -647.004421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804421 (E_RNA) where: Base-Base interactions energy: -369.406 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.294 local terms energy: -162.104757 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -629.796121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.796121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196121 (E_RNA) where: Base-Base interactions energy: -357.986 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.538 local terms energy: -159.672072 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -111.600 (S_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: 405 Temperature: 1.050000 Total energy: -602.825332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425332 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -137.293 Base-Backbone interact. energy: -1.426 local terms energy: -137.263552 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -598.373749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173749 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -140.135 Base-Backbone interact. energy: -1.043 local terms energy: -135.520270 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -604.394289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594289 (E_RNA) where: Base-Base interactions energy: -337.287 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.002 local terms energy: -157.305811 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -109.800 (S_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: 405 Temperature: 1.200000 Total energy: -581.508868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.708868 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.446 local terms energy: -134.393487 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -564.978384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.578384 (E_RNA) where: Base-Base interactions energy: -314.738 where: short stacking energy: -125.065 Base-Backbone interact. energy: -1.056 local terms energy: -135.784302 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -561.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698849 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.737 local terms energy: -119.028785 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: -113.400 (S_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: 405 Temperature: 1.350000 Total energy: -537.268584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.868584 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.486 local terms energy: -122.530399 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -652.151802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.151802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951802 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -156.618 Base-Backbone interact. energy: -1.178 local terms energy: -161.157485 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -630.930792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.930792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.130792 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.663 local terms energy: -154.924854 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: -109.800 (S_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: 406 Temperature: 1.000000 Total energy: -646.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473297 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.973 local terms energy: -160.905112 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -629.596508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.196508 (E_RNA) where: Base-Base interactions energy: -354.813 where: short stacking energy: -150.578 Base-Backbone interact. energy: -1.562 local terms energy: -159.821531 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -596.120961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.920961 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.176 local terms energy: -139.920207 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -595.420503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.220503 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.940 local terms energy: -135.197952 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -595.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.248946 (E_RNA) where: Base-Base interactions energy: -338.750 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.228 local terms energy: -143.271366 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -575.711867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.111867 (E_RNA) where: Base-Base interactions energy: -323.450 where: short stacking energy: -130.048 Base-Backbone interact. energy: -1.689 local terms energy: -138.973630 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -566.840062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.440062 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.086 local terms energy: -123.661523 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -544.727283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.727283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.327283 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.277 local terms energy: -111.434485 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -648.581328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.581328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381328 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.180 local terms energy: -161.167216 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -641.414932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.414932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014932 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.033 local terms energy: -160.977291 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -627.945440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.945440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.545440 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.289 local terms energy: -149.218353 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -618.881137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.881137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681137 (E_RNA) where: Base-Base interactions energy: -356.762 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.444 local terms energy: -146.475149 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: -115.200 (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: 407 Temperature: 1.100000 Total energy: -615.373519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173519 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.495 local terms energy: -141.893669 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -590.323735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.923735 (E_RNA) where: Base-Base interactions energy: -326.545 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.103 local terms energy: -150.276378 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -566.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574991 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -126.975 Base-Backbone interact. energy: -1.117 local terms energy: -127.087755 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -577.328420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.928420 (E_RNA) where: Base-Base interactions energy: -333.082 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.236 local terms energy: -130.610829 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -565.606376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.206376 (E_RNA) where: Base-Base interactions energy: -328.314 where: short stacking energy: -130.360 Base-Backbone interact. energy: 0.889 local terms energy: -124.781638 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -546.396041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.596041 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.554 local terms energy: -116.763646 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: -109.800 (S_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: 408 Temperature: 0.900000 Total energy: -648.725104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.725104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.525104 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.879 local terms energy: -160.265106 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -628.408849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.408849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608849 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.566 local terms energy: -151.815746 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -606.369091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.369091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.969091 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.272 local terms energy: -147.396525 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -620.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145704 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.374 local terms energy: -158.527205 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -593.057116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.057116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257116 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.398 local terms energy: -139.364179 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: -109.800 (S_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: 408 Temperature: 1.150000 Total energy: -596.933316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.733316 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.604 local terms energy: -141.290674 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -591.558524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158524 (E_RNA) where: Base-Base interactions energy: -339.412 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.925 local terms energy: -137.821507 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -551.578220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.378220 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.323 local terms energy: -134.376659 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -561.363203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.763203 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.827 local terms energy: -130.221556 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -546.773488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973488 (E_RNA) where: Base-Base interactions energy: -313.617 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.422 local terms energy: -122.934580 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: -109.800 (S_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: 409 Temperature: 0.900000 Total energy: -658.457410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.457410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057410 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -160.314 Base-Backbone interact. energy: -1.136 local terms energy: -172.788699 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -628.392398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.392398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992398 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.691 local terms energy: -145.593436 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -607.807421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607421 (E_RNA) where: Base-Base interactions energy: -345.024 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.134 local terms energy: -147.450085 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -605.906269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506269 (E_RNA) where: Base-Base interactions energy: -350.707 where: short stacking energy: -149.376 Base-Backbone interact. energy: 1.444 local terms energy: -143.243243 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -619.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819175 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.168 local terms energy: -155.621873 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.821934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.421934 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.130 local terms energy: -130.013557 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -603.007900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.807900 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.001 local terms energy: -147.694044 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -568.225536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.825536 (E_RNA) where: Base-Base interactions energy: -317.668 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.291 local terms energy: -136.866884 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -541.170412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.570412 (E_RNA) where: Base-Base interactions energy: -302.958 where: short stacking energy: -112.343 Base-Backbone interact. energy: -2.483 local terms energy: -124.129450 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -539.494575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.494575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094575 (E_RNA) where: Base-Base interactions energy: -290.383 where: short stacking energy: -109.381 Base-Backbone interact. energy: -1.006 local terms energy: -134.705989 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -631.165944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.165944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965944 (E_RNA) where: Base-Base interactions energy: -372.325 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.757 local terms energy: -143.559028 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -649.513556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.513556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113556 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.851 local terms energy: -155.603885 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -616.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611321 (E_RNA) where: Base-Base interactions energy: -357.524 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.216 local terms energy: -143.871768 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -609.078913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478913 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.109 local terms energy: -140.944970 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -613.212888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.212888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612888 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.401 local terms energy: -145.304155 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -568.717171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.517171 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -133.474 Base-Backbone interact. energy: 0.377 local terms energy: -126.466788 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -591.223405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.823405 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.692 local terms energy: -136.924423 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -552.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.328137 (E_RNA) where: Base-Base interactions energy: -322.082 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.166 local terms energy: -120.080233 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -566.598140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398140 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.091 local terms energy: -127.186062 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -535.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651594 (E_RNA) where: Base-Base interactions energy: -294.876 where: short stacking energy: -114.239 Base-Backbone interact. energy: -1.650 local terms energy: -127.125440 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -638.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881294 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -143.839 Base-Backbone interact. energy: -2.017 local terms energy: -148.536729 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: -115.200 (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: 411 Temperature: 0.950000 Total energy: -651.872872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.872872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472872 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.809 local terms energy: -165.008856 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -622.743132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.743132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543132 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.099 local terms energy: -136.752479 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -631.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411137 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.159 local terms energy: -157.854577 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -592.086675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686675 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.005 local terms energy: -137.404821 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -613.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543832 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.173 local terms energy: -150.798117 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -546.541714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.141714 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.826 local terms energy: -121.065039 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -566.371509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.971509 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -133.881 Base-Backbone interact. energy: 1.454 local terms energy: -129.306970 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -554.770370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.370370 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -128.648 Base-Backbone interact. energy: 0.260 local terms energy: -126.419097 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -542.507121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.507121 (E_RNA) where: Base-Base interactions energy: -303.156 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.362 local terms energy: -130.989373 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -651.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.220907 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.760 local terms energy: -172.347530 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -637.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306253 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.130 local terms energy: -155.123573 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -627.492293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.492293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292293 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.858 local terms energy: -146.140473 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -623.108722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.108722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908722 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.745 local terms energy: -147.713334 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -115.200 (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: 412 Temperature: 1.100000 Total energy: -611.708421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.708421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.308421 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.335 local terms energy: -136.146865 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -584.947731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.147731 (E_RNA) where: Base-Base interactions energy: -335.752 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.180 local terms energy: -138.215204 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: -109.800 (S_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: 412 Temperature: 1.200000 Total energy: -560.891682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491682 (E_RNA) where: Base-Base interactions energy: -320.396 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.335 local terms energy: -126.761357 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -563.029523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.429523 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.125 local terms energy: -130.273880 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -554.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.897753 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.227 local terms energy: -130.954253 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -579.400200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000200 (E_RNA) where: Base-Base interactions energy: -331.712 where: short stacking energy: -137.011 Base-Backbone interact. energy: -1.004 local terms energy: -133.478614 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -646.171048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.171048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771048 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.769 local terms energy: -148.867390 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -635.703735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.703735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503735 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.953 local terms energy: -152.812371 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -630.121349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.121349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721349 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.960 local terms energy: -156.180921 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -618.679206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.679206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879206 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.173 local terms energy: -157.116074 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: -109.800 (S_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: 413 Temperature: 1.100000 Total energy: -610.516871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316871 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.159 local terms energy: -147.082197 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -581.718279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318279 (E_RNA) where: Base-Base interactions energy: -335.936 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.253 local terms energy: -132.129178 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -574.080074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.880074 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.358 local terms energy: -131.700670 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -570.005584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.805584 (E_RNA) where: Base-Base interactions energy: -328.576 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.195 local terms energy: -126.034820 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -564.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.085282 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.412 local terms energy: -134.518534 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -575.809853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.809853 (E_RNA) where: Base-Base interactions energy: -346.009 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.723 local terms energy: -121.077659 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -650.590048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.590048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390048 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.400 local terms energy: -158.762823 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -633.885540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.885540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485540 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.791 local terms energy: -150.979991 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -613.468415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.468415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068415 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.331 local terms energy: -149.129607 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -619.034012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.034012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234012 (E_RNA) where: Base-Base interactions energy: -345.380 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.015 local terms energy: -163.838940 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: -109.800 (S_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: 414 Temperature: 1.100000 Total energy: -592.703825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103825 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -138.788 Base-Backbone interact. energy: -1.098 local terms energy: -130.061061 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -600.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.701545 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.423 local terms energy: -136.403206 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -575.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.592099 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.336 local terms energy: -128.860572 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -550.370650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970650 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.013 local terms energy: -125.019689 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -569.132225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932225 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.164 local terms energy: -143.613546 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -538.276328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.876328 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.671 local terms energy: -126.640285 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -649.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705901 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.233 local terms energy: -162.105719 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -639.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108451 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.629 local terms energy: -157.555298 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -611.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.966872 (E_RNA) where: Base-Base interactions energy: -350.347 where: short stacking energy: -146.183 Base-Backbone interact. energy: -1.051 local terms energy: -144.568758 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -628.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.413761 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.120 local terms energy: -149.146795 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -113.400 (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: 415 Temperature: 1.100000 Total energy: -620.728864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128864 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.547 local terms energy: -158.707063 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -580.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657442 (E_RNA) where: Base-Base interactions energy: -336.352 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.708 local terms energy: -128.597662 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -577.933423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333423 (E_RNA) where: Base-Base interactions energy: -323.551 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.526 local terms energy: -142.256522 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -573.210574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810574 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -131.722 Base-Backbone interact. energy: 0.545 local terms energy: -129.642367 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.923776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723776 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.054 local terms energy: -121.439768 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -551.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.717279 (E_RNA) where: Base-Base interactions energy: -318.261 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.069 local terms energy: -121.387295 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -633.045399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.045399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845399 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.119 local terms energy: -148.318017 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: -115.200 (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: 416 Temperature: 0.950000 Total energy: -646.888275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288275 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.002 local terms energy: -160.273127 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -636.429066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.429066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229066 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.572 local terms energy: -148.532012 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -629.358295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.358295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158295 (E_RNA) where: Base-Base interactions energy: -362.710 where: short stacking energy: -147.293 Base-Backbone interact. energy: 3.178 local terms energy: -154.625971 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -595.298988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.098988 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.245 local terms energy: -138.016609 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -603.748098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.748098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548098 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.003 local terms energy: -153.230547 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -603.284741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.084741 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.825 local terms energy: -142.856634 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -561.060235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.660235 (E_RNA) where: Base-Base interactions energy: -313.992 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.002 local terms energy: -133.666650 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -541.544157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544157 (E_RNA) where: Base-Base interactions energy: -296.552 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.224 local terms energy: -135.768725 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -561.624861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.224861 (E_RNA) where: Base-Base interactions energy: -321.549 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.170 local terms energy: -126.505493 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -633.804910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.804910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604910 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.355 local terms energy: -154.667935 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: -115.200 (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: 417 Temperature: 0.950000 Total energy: -640.190693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.190693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790693 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.123 local terms energy: -164.608809 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -637.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693102 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.857 local terms energy: -164.207606 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -618.001900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.001900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801900 (E_RNA) where: Base-Base interactions energy: -348.754 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.762 local terms energy: -153.285477 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -618.066167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666167 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.034 local terms energy: -155.419001 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -596.143609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.543609 (E_RNA) where: Base-Base interactions energy: -352.127 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.594 local terms energy: -131.823174 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -588.022618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622618 (E_RNA) where: Base-Base interactions energy: -336.409 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.767 local terms energy: -137.446788 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -573.888751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288752 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.072 local terms energy: -138.857471 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -582.430882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030882 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.589 local terms energy: -134.722953 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -563.820763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.620763 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -125.632 Base-Backbone interact. energy: -0.092 local terms energy: -138.983545 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -645.453375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.453375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253375 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.010 local terms energy: -166.908468 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -635.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611522 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.408 local terms energy: -145.013223 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -639.409092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.409092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609092 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.002 local terms energy: -158.797645 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -614.406928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.406928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006928 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -141.732 Base-Backbone interact. energy: -1.315 local terms energy: -155.918062 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -621.820242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.820242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.220242 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.587 local terms energy: -154.945086 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -588.121223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.521223 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -132.458 Base-Backbone interact. energy: -1.223 local terms energy: -138.160117 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -599.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.023202 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.177 local terms energy: -128.123569 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -569.241088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641088 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -129.768 Base-Backbone interact. energy: -1.391 local terms energy: -125.620230 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -573.197140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.797140 (E_RNA) where: Base-Base interactions energy: -320.431 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.127 local terms energy: -139.239799 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: -113.400 (S_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: 418 Temperature: 1.350000 Total energy: -543.204497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.004497 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.115 local terms energy: -112.631526 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -666.041530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.041530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841530 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.017 local terms energy: -172.240761 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -631.296951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.296951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696951 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -140.956 Base-Backbone interact. energy: 2.537 local terms energy: -153.919099 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: -111.600 (S_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: 419 Temperature: 1.000000 Total energy: -636.727913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.727913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327913 (E_RNA) where: Base-Base interactions energy: -371.365 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.217 local terms energy: -151.746131 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -622.192790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.192790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.792790 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.067 local terms energy: -152.517253 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -605.720140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320140 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.096 local terms energy: -142.828460 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -609.768062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.768062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368062 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.164 local terms energy: -142.198257 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -586.434111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.634111 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.828 local terms energy: -133.243554 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -592.228049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.828049 (E_RNA) where: Base-Base interactions energy: -338.912 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.592 local terms energy: -139.324610 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -584.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.420565 (E_RNA) where: Base-Base interactions energy: -324.533 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.043 local terms energy: -146.844533 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -546.563208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.763208 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.800 local terms energy: -110.937105 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: -109.800 (S_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: 420 Temperature: 0.900000 Total energy: -636.228076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828076 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.170 local terms energy: -153.036220 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -649.732046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.732046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132046 (E_RNA) where: Base-Base interactions energy: -376.506 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.594 local terms energy: -161.032336 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -628.400393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.400393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.000393 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.020 local terms energy: -148.811702 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -629.892913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.892913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492913 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.044 local terms energy: -148.674134 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -601.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469369 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.046 local terms energy: -157.276741 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -113.400 (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: 420 Temperature: 1.150000 Total energy: -599.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172158 (E_RNA) where: Base-Base interactions energy: -353.334 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.362 local terms energy: -130.476647 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -592.738923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.938923 (E_RNA) where: Base-Base interactions energy: -337.546 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.018 local terms energy: -145.375504 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -579.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.996887 (E_RNA) where: Base-Base interactions energy: -338.196 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.041 local terms energy: -125.759788 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -576.763103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163103 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.170 local terms energy: -150.355250 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -547.811766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.411766 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.850 local terms energy: -130.831149 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -649.808986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408986 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.263 local terms energy: -160.777843 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -649.122267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.122267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722267 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.577 local terms energy: -163.014919 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: -113.400 (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: 421 Temperature: 1.000000 Total energy: -619.272758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.272758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072758 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.219 local terms energy: -168.396220 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -624.297848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.297848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897848 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.347 local terms energy: -145.179125 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -616.995698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.995698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595698 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.058 local terms energy: -151.192405 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -597.339040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.139040 (E_RNA) where: Base-Base interactions energy: -342.183 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.067 local terms energy: -139.888332 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -578.987225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787225 (E_RNA) where: Base-Base interactions energy: -337.384 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.386 local terms energy: -126.984199 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -593.682242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282242 (E_RNA) where: Base-Base interactions energy: -337.375 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.784 local terms energy: -142.122896 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -564.942036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742036 (E_RNA) where: Base-Base interactions energy: -320.250 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.177 local terms energy: -129.314706 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -553.099164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.899164 (E_RNA) where: Base-Base interactions energy: -315.485 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.128 local terms energy: -122.286087 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -640.095013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.095013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895013 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.955 local terms energy: -157.630766 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -647.917668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.917668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717668 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.004 local terms energy: -158.697638 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -635.917642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.917642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517642 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.673 local terms energy: -154.647656 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -624.175298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.175298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775298 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.419 local terms energy: -156.238754 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -612.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513096 (E_RNA) where: Base-Base interactions energy: -346.163 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.862 local terms energy: -150.488042 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -587.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075783 (E_RNA) where: Base-Base interactions energy: -329.751 where: short stacking energy: -138.373 Base-Backbone interact. energy: 0.083 local terms energy: -144.407574 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -600.763807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.363807 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -148.392 Base-Backbone interact. energy: -1.520 local terms energy: -140.375859 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -574.420536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.220536 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -139.779 Base-Backbone interact. energy: -1.121 local terms energy: -132.885835 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -574.198538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.998538 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.408 local terms energy: -118.728440 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -544.666858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266858 (E_RNA) where: Base-Base interactions energy: -309.707 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.246 local terms energy: -121.313861 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -635.074013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.074013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674013 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.133 local terms energy: -152.460116 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -639.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349312 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.041 local terms energy: -163.939420 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -630.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001008 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.006 local terms energy: -155.295364 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -630.536550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.536550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336550 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.395 local terms energy: -146.576391 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -611.189880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.789880 (E_RNA) where: Base-Base interactions energy: -356.109 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.032 local terms energy: -141.649067 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -616.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555893 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.243 local terms energy: -158.753546 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -592.160276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760276 (E_RNA) where: Base-Base interactions energy: -330.895 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.530 local terms energy: -147.334613 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -562.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.906928 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.431 local terms energy: -138.598461 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -567.268794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468794 (E_RNA) where: Base-Base interactions energy: -330.112 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.236 local terms energy: -127.120591 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -543.107144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.307144 (E_RNA) where: Base-Base interactions energy: -310.562 where: short stacking energy: -116.524 Base-Backbone interact. energy: 1.950 local terms energy: -124.694411 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -651.881566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.881566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481566 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.385 local terms energy: -161.280172 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -632.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.089651 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -135.535 Base-Backbone interact. energy: -1.250 local terms energy: -158.483936 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: -109.800 (S_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: 424 Temperature: 1.000000 Total energy: -621.810880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.810880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610880 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.131 local terms energy: -141.649039 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -628.748961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.748961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548961 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.284 local terms energy: -154.795646 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -611.560341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760341 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.152 local terms energy: -145.836799 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -600.500980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.100980 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.439 local terms energy: -140.594594 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -590.695579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.095579 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.156 local terms energy: -136.870208 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -581.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466551 (E_RNA) where: Base-Base interactions energy: -334.730 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.496 local terms energy: -133.240267 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -585.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217585 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.246 local terms energy: -137.988750 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -545.833782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433782 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.705 local terms energy: -117.643888 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -654.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923437 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.891 local terms energy: -153.600643 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -648.779887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.779887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579887 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.634 local terms energy: -168.892390 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -624.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433515 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -144.238 Base-Backbone interact. energy: -1.321 local terms energy: -138.980859 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -618.524523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324523 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.096 local terms energy: -137.951550 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -621.111369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911369 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.017 local terms energy: -153.289645 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -594.450848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250848 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -143.106 Base-Backbone interact. energy: -1.053 local terms energy: -137.558706 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -580.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.071718 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.169 local terms energy: -137.317772 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -588.450501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250501 (E_RNA) where: Base-Base interactions energy: -335.334 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.354 local terms energy: -137.561949 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -555.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424267 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -141.178 Base-Backbone interact. energy: -1.200 local terms energy: -117.081193 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -560.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.641899 (E_RNA) where: Base-Base interactions energy: -334.259 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.331 local terms energy: -112.456596 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -650.476325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.476325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076325 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.615 local terms energy: -161.460362 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -648.896424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.896424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696424 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.537 local terms energy: -165.093529 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -115.200 (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: 426 Temperature: 1.000000 Total energy: -620.063588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.063588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.263588 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.730 local terms energy: -151.995332 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -109.800 (S_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: 426 Temperature: 1.050000 Total energy: -619.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426048 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.728 local terms energy: -145.472078 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -601.735665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.335665 (E_RNA) where: Base-Base interactions energy: -346.272 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.440 local terms energy: -141.623579 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -603.784124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184124 (E_RNA) where: Base-Base interactions energy: -349.677 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.217 local terms energy: -142.290322 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -578.181701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381701 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.104 local terms energy: -139.695953 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -586.440867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.040867 (E_RNA) where: Base-Base interactions energy: -333.757 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.136 local terms energy: -139.147740 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -553.707163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507163 (E_RNA) where: Base-Base interactions energy: -310.315 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.186 local terms energy: -128.005867 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -555.905337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705337 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -133.927 Base-Backbone interact. energy: 2.881 local terms energy: -129.168090 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -643.689173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.689173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289173 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.073 local terms energy: -151.219762 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -641.988643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.988643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788643 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.479 local terms energy: -153.664818 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -640.902991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.902991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502991 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.086 local terms energy: -160.131797 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -605.579367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379367 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.229 local terms energy: -150.763130 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -607.586837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.586837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.986837 (E_RNA) where: Base-Base interactions energy: -345.729 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.119 local terms energy: -150.139067 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -603.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482944 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -142.816 Base-Backbone interact. energy: 0.225 local terms energy: -140.393284 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -601.268992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.268992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668992 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.506 local terms energy: -143.863980 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -565.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298663 (E_RNA) where: Base-Base interactions energy: -344.894 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.152 local terms energy: -107.251933 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -587.916519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316519 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.580 local terms energy: -143.480741 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -576.538533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.138533 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.474 local terms energy: -134.866120 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -648.068908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868908 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.056 local terms energy: -150.319063 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -634.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840550 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.336 local terms energy: -159.669799 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -618.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939230 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.323 local terms energy: -149.913521 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -111.600 (S_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: 428 Temperature: 1.050000 Total energy: -627.014433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.014433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614433 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.820 local terms energy: -156.549650 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -602.191414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791414 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.081 local terms energy: -144.976122 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -617.380267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.380267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980267 (E_RNA) where: Base-Base interactions energy: -357.735 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.576 local terms energy: -145.668896 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -581.355534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.955534 (E_RNA) where: Base-Base interactions energy: -327.500 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.146 local terms energy: -140.309276 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -589.423218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.223218 (E_RNA) where: Base-Base interactions energy: -334.006 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.038 local terms energy: -140.179915 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -575.516741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.916741 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.444 local terms energy: -138.110904 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -590.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927031 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.012 local terms energy: -133.276784 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -642.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798316 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.243 local terms energy: -160.730575 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -643.365832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.365832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165832 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.077 local terms energy: -156.610510 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -627.520073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.520073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.320073 (E_RNA) where: Base-Base interactions energy: -349.728 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.606 local terms energy: -161.985254 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -619.358173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.358173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158173 (E_RNA) where: Base-Base interactions energy: -348.739 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.090 local terms energy: -155.328843 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -618.111749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.111749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.711749 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.015 local terms energy: -146.329170 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -592.905874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.705874 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.146 local terms energy: -147.763029 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -610.855287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.655287 (E_RNA) where: Base-Base interactions energy: -356.918 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.253 local terms energy: -138.485002 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -593.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210547 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.880 local terms energy: -139.618494 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -582.891398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.491398 (E_RNA) where: Base-Base interactions energy: -325.642 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.369 local terms energy: -143.480868 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: -113.400 (S_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: 429 Temperature: 1.350000 Total energy: -576.833287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.633287 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.095 local terms energy: -127.392124 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -647.429675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.429675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229675 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.412 local terms energy: -154.355101 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -642.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566886 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.740 local terms energy: -148.439961 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -628.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696775 (E_RNA) where: Base-Base interactions energy: -360.422 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.031 local terms energy: -154.779942 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -616.782841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382841 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -153.332 Base-Backbone interact. energy: 1.298 local terms energy: -144.333374 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -581.640371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.240371 (E_RNA) where: Base-Base interactions energy: -335.491 where: short stacking energy: -134.116 Base-Backbone interact. energy: -1.195 local terms energy: -131.553972 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -605.512918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912918 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.154 local terms energy: -134.625607 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.354135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.154135 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.260 local terms energy: -130.688846 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -581.205196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005196 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.678 local terms energy: -125.670584 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -560.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.290244 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.539 local terms energy: -126.875985 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: -113.400 (S_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: 430 Temperature: 1.350000 Total energy: -573.362117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.362117 (E_RNA) where: Base-Base interactions energy: -340.115 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.475 local terms energy: -124.772642 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -638.447260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.447260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.247260 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.514 local terms energy: -158.979752 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -635.310818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.310818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110818 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.878 local terms energy: -145.620901 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -635.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381601 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.006 local terms energy: -154.714151 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -630.056299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.056299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856299 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -149.038 Base-Backbone interact. energy: 0.224 local terms energy: -144.531561 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -584.610415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.410415 (E_RNA) where: Base-Base interactions energy: -332.492 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.248 local terms energy: -136.670730 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -601.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.097482 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.886 local terms energy: -144.938040 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -590.284171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084171 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.596 local terms energy: -143.432087 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -570.873912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.473912 (E_RNA) where: Base-Base interactions energy: -315.717 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.195 local terms energy: -141.561587 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -561.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.849688 (E_RNA) where: Base-Base interactions energy: -320.885 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.616 local terms energy: -126.347922 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: -113.400 (S_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: 431 Temperature: 1.350000 Total energy: -550.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.583880 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.449 local terms energy: -116.132460 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -648.168066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.168066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968066 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.844 local terms energy: -158.113766 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -642.172311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.172311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972311 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -150.134 Base-Backbone interact. energy: -1.105 local terms energy: -158.047846 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -645.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.807318 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -160.274 Base-Backbone interact. energy: 0.765 local terms energy: -162.972635 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -625.088580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.088580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888580 (E_RNA) where: Base-Base interactions energy: -355.539 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.050 local terms energy: -154.299118 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -609.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425284 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.653 local terms energy: -149.856739 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -607.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981853 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.418 local terms energy: -146.255605 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -580.571979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.571979 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.765 local terms energy: -134.949541 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: -108.000 (S_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: 432 Temperature: 1.250000 Total energy: -575.118063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.918063 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -132.715 Base-Backbone interact. energy: 0.348 local terms energy: -137.679138 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -583.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.221797 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.930 local terms energy: -139.934844 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -546.804413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604413 (E_RNA) where: Base-Base interactions energy: -314.659 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.731 local terms energy: -116.215101 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -652.302212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.302212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102212 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.028 local terms energy: -158.068180 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -631.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078440 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -146.614 Base-Backbone interact. energy: -1.185 local terms energy: -154.177975 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -113.400 (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: 433 Temperature: 1.000000 Total energy: -650.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202774 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.136 local terms energy: -165.577042 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -628.803074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.803074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603074 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.129 local terms energy: -153.293657 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -598.860643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460643 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.816 local terms energy: -139.993647 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -588.400313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.000313 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.136 local terms energy: -136.353383 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -590.962777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562777 (E_RNA) where: Base-Base interactions energy: -334.870 where: short stacking energy: -142.723 Base-Backbone interact. energy: 0.981 local terms energy: -143.673954 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -594.629400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.229400 (E_RNA) where: Base-Base interactions energy: -343.332 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.075 local terms energy: -137.823076 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -591.762683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162683 (E_RNA) where: Base-Base interactions energy: -342.652 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.021 local terms energy: -137.489916 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -559.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.998696 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.417 local terms energy: -122.672761 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -651.388413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.388413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.988413 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.136 local terms energy: -160.292756 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -629.655765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255765 (E_RNA) where: Base-Base interactions energy: -370.468 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.030 local terms energy: -145.758337 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: -113.400 (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: 434 Temperature: 1.000000 Total energy: -626.108211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908211 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.636 local terms energy: -159.406608 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.175855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975855 (E_RNA) where: Base-Base interactions energy: -339.058 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.400 local terms energy: -139.518230 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -597.435614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235614 (E_RNA) where: Base-Base interactions energy: -335.997 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.881 local terms energy: -145.356960 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -579.535515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735515 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.367 local terms energy: -146.722439 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -109.800 (S_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: 434 Temperature: 1.200000 Total energy: -596.829941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629941 (E_RNA) where: Base-Base interactions energy: -338.653 where: short stacking energy: -134.181 Base-Backbone interact. energy: 1.471 local terms energy: -144.448027 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -585.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.671711 (E_RNA) where: Base-Base interactions energy: -324.525 where: short stacking energy: -133.165 Base-Backbone interact. energy: -1.288 local terms energy: -145.859551 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -588.001218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.601218 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -137.207 Base-Backbone interact. energy: -1.072 local terms energy: -142.839719 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -560.184961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.784961 (E_RNA) where: Base-Base interactions energy: -312.201 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.733 local terms energy: -133.850910 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -654.534377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.534377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.934377 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.636 local terms energy: -167.634842 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -642.682836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.682836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.482836 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.543 local terms energy: -153.829849 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -613.888892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688892 (E_RNA) where: Base-Base interactions energy: -354.340 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.060 local terms energy: -144.288841 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -611.260466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.260466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060466 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.917 local terms energy: -143.421073 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -609.178979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978979 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.297 local terms energy: -141.192972 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -598.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353918 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.049 local terms energy: -128.783271 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -589.773408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573408 (E_RNA) where: Base-Base interactions energy: -324.566 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.459 local terms energy: -151.074180 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -598.539878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139878 (E_RNA) where: Base-Base interactions energy: -335.676 where: short stacking energy: -141.000 Base-Backbone interact. energy: -1.331 local terms energy: -148.132915 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -577.272094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.672094 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -129.315 Base-Backbone interact. energy: -1.571 local terms energy: -137.610244 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -557.097788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697788 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.531 local terms energy: -115.002953 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -650.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499576 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.043 local terms energy: -166.107668 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -650.022058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.022058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822058 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.162 local terms energy: -153.404484 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -611.819300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619300 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -133.920 Base-Backbone interact. energy: -1.047 local terms energy: -149.963290 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -625.355523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.355523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155523 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.658 local terms energy: -155.953459 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -115.200 (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: 436 Temperature: 1.100000 Total energy: -609.932509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.932509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532509 (E_RNA) where: Base-Base interactions energy: -352.937 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.064 local terms energy: -143.531801 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -610.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.702645 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.260 local terms energy: -139.902524 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -596.575558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.175558 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.453 local terms energy: -142.413476 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -583.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.446045 (E_RNA) where: Base-Base interactions energy: -339.353 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.942 local terms energy: -130.151123 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -571.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819226 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.964 local terms energy: -122.209432 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: -113.400 (S_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: 436 Temperature: 1.350000 Total energy: -549.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.533356 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.041 local terms energy: -130.774506 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -657.402541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.402541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202541 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.338 local terms energy: -164.598543 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -634.206241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.206241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006241 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.075 local terms energy: -153.054995 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -612.167064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.167064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767064 (E_RNA) where: Base-Base interactions energy: -351.970 where: short stacking energy: -142.434 Base-Backbone interact. energy: -1.647 local terms energy: -145.149305 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -615.819874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.819874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419874 (E_RNA) where: Base-Base interactions energy: -355.977 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.054 local terms energy: -146.388751 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -602.846683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046683 (E_RNA) where: Base-Base interactions energy: -341.020 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.878 local terms energy: -151.148023 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -109.800 (S_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: 437 Temperature: 1.150000 Total energy: -591.834424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434424 (E_RNA) where: Base-Base interactions energy: -331.183 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.690 local terms energy: -146.561714 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -605.252241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852241 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.003 local terms energy: -151.132690 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -588.216861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.616861 (E_RNA) where: Base-Base interactions energy: -336.380 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.487 local terms energy: -139.749523 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -578.259917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859917 (E_RNA) where: Base-Base interactions energy: -335.167 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.814 local terms energy: -129.560791 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -553.927483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327483 (E_RNA) where: Base-Base interactions energy: -318.780 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.357 local terms energy: -123.190540 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -655.018020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.018020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618021 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.001 local terms energy: -165.490416 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -651.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.185989 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -158.010 Base-Backbone interact. energy: 0.606 local terms energy: -160.777740 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -618.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.187471 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.518 local terms energy: -145.738315 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -605.603313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.803313 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.915 local terms energy: -135.045310 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: -109.800 (S_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: 438 Temperature: 1.100000 Total energy: -598.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542407 (E_RNA) where: Base-Base interactions energy: -336.882 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.123 local terms energy: -148.537478 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -585.174348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774348 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.493 local terms energy: -147.748802 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -596.696054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496054 (E_RNA) where: Base-Base interactions energy: -336.760 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.745 local terms energy: -143.990879 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -577.748664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348664 (E_RNA) where: Base-Base interactions energy: -326.502 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.091 local terms energy: -137.755685 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -580.192793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.992793 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.251 local terms energy: -134.616113 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -570.749857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349857 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.096 local terms energy: -123.810068 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -648.543923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.543923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343923 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.157 local terms energy: -162.085214 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: -115.200 (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: 439 Temperature: 0.950000 Total energy: -645.241573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.241573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041573 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -150.612 Base-Backbone interact. energy: 1.182 local terms energy: -157.629424 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -623.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842159 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.887 local terms energy: -149.235816 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -613.998874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.998874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798874 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -154.357 Base-Backbone interact. energy: 0.235 local terms energy: -149.806659 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -601.128687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728687 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.135 local terms energy: -144.531859 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -587.700524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500524 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.466 local terms energy: -141.109742 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -590.003010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803010 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.594 local terms energy: -142.622352 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -579.909179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.709179 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.248 local terms energy: -132.539937 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -587.840117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640117 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -139.300 Base-Backbone interact. energy: 0.178 local terms energy: -137.184056 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -564.269271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669271 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.001 local terms energy: -128.365959 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -644.658664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.658664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458664 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.273 local terms energy: -151.698635 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -644.245992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.245992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045992 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.012 local terms energy: -157.170267 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -616.897788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497788 (E_RNA) where: Base-Base interactions energy: -359.115 where: short stacking energy: -149.699 Base-Backbone interact. energy: 1.228 local terms energy: -145.610742 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -618.279643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.279643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.079643 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.411 local terms energy: -145.683873 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -583.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947953 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.567 local terms energy: -130.178258 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -588.071013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671013 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.207 local terms energy: -126.596898 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -587.181982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.981982 (E_RNA) where: Base-Base interactions energy: -334.985 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.028 local terms energy: -136.968462 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -589.409343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.209343 (E_RNA) where: Base-Base interactions energy: -332.423 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.002 local terms energy: -141.784565 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -573.059334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.259334 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.759 local terms energy: -145.633840 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -569.546466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146466 (E_RNA) where: Base-Base interactions energy: -322.016 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.472 local terms energy: -133.658483 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -650.299889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.299889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899889 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.103 local terms energy: -164.392933 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -629.343737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.343737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.943737 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.240 local terms energy: -153.926493 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -628.794017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.794017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.594017 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.342 local terms energy: -154.477586 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -599.199807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999807 (E_RNA) where: Base-Base interactions energy: -347.321 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.115 local terms energy: -136.563497 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: -115.200 (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: 441 Temperature: 1.100000 Total energy: -626.028548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.028548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.628548 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -149.010520 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -601.771336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571336 (E_RNA) where: Base-Base interactions energy: -331.110 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.032 local terms energy: -155.428846 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -603.625917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225917 (E_RNA) where: Base-Base interactions energy: -345.596 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.960 local terms energy: -143.669295 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -563.648293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448293 (E_RNA) where: Base-Base interactions energy: -312.089 where: short stacking energy: -129.156 Base-Backbone interact. energy: -1.072 local terms energy: -135.675473 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -556.306363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.506363 (E_RNA) where: Base-Base interactions energy: -320.828 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.429 local terms energy: -125.249196 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -567.020560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620560 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.077 local terms energy: -132.057983 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -645.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424807 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -154.368 Base-Backbone interact. energy: -1.058 local terms energy: -157.022927 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -115.200 (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: 442 Temperature: 0.950000 Total energy: -649.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484632 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -159.394 Base-Backbone interact. energy: 0.041 local terms energy: -161.088290 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -638.144478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.144478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944478 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.002 local terms energy: -157.135998 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -622.416676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.416676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016676 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.092 local terms energy: -152.592010 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -605.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775928 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -154.196 Base-Backbone interact. energy: 0.697 local terms energy: -135.672076 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -602.401150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801150 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.103 local terms energy: -146.916305 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -574.918565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.318565 (E_RNA) where: Base-Base interactions energy: -333.483 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.460 local terms energy: -129.375959 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -588.159023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.959023 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.327 local terms energy: -142.250482 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -561.655988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.255988 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.605 local terms energy: -123.186144 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: -113.400 (S_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: 442 Temperature: 1.350000 Total energy: -559.247186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.047186 (E_RNA) where: Base-Base interactions energy: -312.538 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.135 local terms energy: -131.374550 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -645.768617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.768617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368617 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.075 local terms energy: -154.197314 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -647.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198842 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.280 local terms energy: -166.206972 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -635.921070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.921070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721070 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -159.941 Base-Backbone interact. energy: 0.703 local terms energy: -148.990955 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -613.212103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.212103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012103 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.558 local terms energy: -133.178337 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -115.200 (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: 443 Temperature: 1.100000 Total energy: -600.990958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.590958 (E_RNA) where: Base-Base interactions energy: -345.056 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.727 local terms energy: -142.056788 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -610.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462329 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.011 local terms energy: -145.440609 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -570.206995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.806995 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -137.720 Base-Backbone interact. energy: -1.008 local terms energy: -126.701817 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -579.619064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.219064 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.126 local terms energy: -133.207625 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -573.503979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.303979 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.478 local terms energy: -146.062015 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -565.719763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319763 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -122.925 Base-Backbone interact. energy: -0.165 local terms energy: -136.942688 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -645.258094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.258094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058094 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -154.901 Base-Backbone interact. energy: 1.579 local terms energy: -161.525743 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -642.531361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.531361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331361 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.684 local terms energy: -163.059946 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -625.750011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.750011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150011 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.250 local terms energy: -159.058175 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -628.045697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.045697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645697 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.609 local terms energy: -146.095209 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -614.153443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.153443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953443 (E_RNA) where: Base-Base interactions energy: -352.372 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.861 local terms energy: -145.720746 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -608.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.524410 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.041 local terms energy: -148.009916 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -579.785388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.385388 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.889 local terms energy: -144.578177 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -583.459520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.259520 (E_RNA) where: Base-Base interactions energy: -327.966 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.550 local terms energy: -139.744187 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -561.960879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360879 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.233 local terms energy: -134.301383 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -572.903128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.503128 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.681 local terms energy: -142.541464 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -647.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360088 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.003 local terms energy: -162.840341 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: -115.200 (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: 445 Temperature: 0.950000 Total energy: -632.540105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.540105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340105 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.123 local terms energy: -158.229088 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -641.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271305 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.046 local terms energy: -153.009041 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -613.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.786293 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.007 local terms energy: -152.936529 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -613.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.643335 (E_RNA) where: Base-Base interactions energy: -356.958 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.105 local terms energy: -142.580988 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -616.651665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.651665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451665 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.264 local terms energy: -147.333482 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -580.424155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224155 (E_RNA) where: Base-Base interactions energy: -331.539 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.390 local terms energy: -138.342576 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -575.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.999217 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.259 local terms energy: -133.027473 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -578.433116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.633116 (E_RNA) where: Base-Base interactions energy: -316.591 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.417 local terms energy: -151.624598 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -561.200127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400127 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.043 local terms energy: -124.931231 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: -109.800 (S_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: 446 Temperature: 0.900000 Total energy: -643.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.576760 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.433 local terms energy: -151.991696 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -636.772062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.772062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572062 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.488 local terms energy: -152.663387 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -628.285432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.285432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.085432 (E_RNA) where: Base-Base interactions energy: -362.726 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.048 local terms energy: -150.311354 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -617.342045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.342045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.142045 (E_RNA) where: Base-Base interactions energy: -348.120 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.952 local terms energy: -153.070348 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: -115.200 (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: 446 Temperature: 1.100000 Total energy: -625.312774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.312774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112774 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.728 local terms energy: -152.117844 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -608.834474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.434474 (E_RNA) where: Base-Base interactions energy: -353.849 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.116 local terms energy: -141.469205 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -592.677715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477715 (E_RNA) where: Base-Base interactions energy: -349.714 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.214 local terms energy: -127.548906 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -585.962159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562159 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.045 local terms energy: -147.384887 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -555.792508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.192508 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.263 local terms energy: -128.528794 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -557.687231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.287232 (E_RNA) where: Base-Base interactions energy: -300.646 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.774 local terms energy: -142.866529 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -642.472753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.472753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272753 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.054 local terms energy: -165.043828 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -115.200 (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: 447 Temperature: 0.950000 Total energy: -648.803922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.803922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603922 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.826 local terms energy: -153.715696 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -624.737029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.737029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.337029 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.164 local terms energy: -147.918397 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -625.460083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.460083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060083 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.087 local terms energy: -161.828475 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -617.652474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.652474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252474 (E_RNA) where: Base-Base interactions energy: -355.179 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.231 local terms energy: -148.842518 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -597.928066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528066 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.245 local terms energy: -134.237897 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -579.472606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072606 (E_RNA) where: Base-Base interactions energy: -331.595 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.110 local terms energy: -134.367432 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -573.043619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.243619 (E_RNA) where: Base-Base interactions energy: -327.998 where: short stacking energy: -126.197 Base-Backbone interact. energy: -1.148 local terms energy: -134.097899 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -565.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.530468 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.138 local terms energy: -132.385715 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: -113.400 (S_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: 447 Temperature: 1.350000 Total energy: -559.885748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.485748 (E_RNA) where: Base-Base interactions energy: -306.018 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.744 local terms energy: -139.724071 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -649.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.094850 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.455 local terms energy: -162.984119 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -627.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729948 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.488 local terms energy: -144.265273 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -621.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757613 (E_RNA) where: Base-Base interactions energy: -354.903 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.168 local terms energy: -155.081584 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -618.733039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.733039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333039 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.267 local terms energy: -143.829964 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -619.163265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.163265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963265 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.951 local terms energy: -144.876521 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -600.182391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782391 (E_RNA) where: Base-Base interactions energy: -327.277 where: short stacking energy: -133.295 Base-Backbone interact. energy: -1.244 local terms energy: -158.262141 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -585.869712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.669712 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.359 local terms energy: -141.041742 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -581.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878910 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.096 local terms energy: -131.755736 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -563.000791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400791 (E_RNA) where: Base-Base interactions energy: -326.826 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.142 local terms energy: -124.432806 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -553.443674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.043674 (E_RNA) where: Base-Base interactions energy: -317.648 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.512 local terms energy: -121.883076 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -652.058576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.058576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.858576 (E_RNA) where: Base-Base interactions energy: -384.021 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.004 local terms energy: -152.833782 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -641.143697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543697 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.238 local terms energy: -158.709790 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -619.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.606326 (E_RNA) where: Base-Base interactions energy: -343.952 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.341 local terms energy: -160.313228 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -617.199435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.199435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799435 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.934 local terms energy: -135.113054 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -604.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596130 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.472 local terms energy: -141.020505 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.885127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.085127 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.053 local terms energy: -139.035986 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -604.556223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156223 (E_RNA) where: Base-Base interactions energy: -352.117 where: short stacking energy: -142.342 Base-Backbone interact. energy: 1.289 local terms energy: -140.328482 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -581.500064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.100064 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.344 local terms energy: -133.429868 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -583.080865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280865 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.274 local terms energy: -134.728151 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -535.268274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.068274 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -117.636 Base-Backbone interact. energy: -0.021 local terms energy: -124.097797 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -644.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998127 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.001 local terms energy: -167.809519 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -639.607903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.607903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.207903 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.247 local terms energy: -160.765847 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -621.210804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.210804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010804 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -150.825 Base-Backbone interact. energy: 0.722 local terms energy: -150.902748 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -636.262950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.262950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.062950 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.004 local terms energy: -158.688143 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -613.519602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.519602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319602 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.814 local terms energy: -140.557538 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -612.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.384483 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.176 local terms energy: -144.263074 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -583.874987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.474987 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.997 local terms energy: -126.143946 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -568.469926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.069926 (E_RNA) where: Base-Base interactions energy: -337.707 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.665 local terms energy: -116.697643 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -559.454724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.854724 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -128.531 Base-Backbone interact. energy: 1.604 local terms energy: -122.399284 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -553.565664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.965664 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.542 local terms energy: -134.492896 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -643.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577710 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.198 local terms energy: -163.628351 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -115.200 (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: 451 Temperature: 0.950000 Total energy: -645.370951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.370951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970951 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.004 local terms energy: -156.522784 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -620.128270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.128270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928270 (E_RNA) where: Base-Base interactions energy: -350.136 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.057 local terms energy: -154.735598 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -624.864541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.864541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664541 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.004 local terms energy: -155.512865 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -587.492173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.092173 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.690 local terms energy: -144.869199 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -610.848424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648424 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.038 local terms energy: -145.388555 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.990969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.590969 (E_RNA) where: Base-Base interactions energy: -327.522 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.468 local terms energy: -123.601138 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -585.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894232 (E_RNA) where: Base-Base interactions energy: -337.287 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.283 local terms energy: -136.324077 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -575.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.046826 (E_RNA) where: Base-Base interactions energy: -330.258 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.103 local terms energy: -129.685847 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -547.782085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982085 (E_RNA) where: Base-Base interactions energy: -306.076 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.462 local terms energy: -131.443720 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: -109.800 (S_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: 452 Temperature: 0.900000 Total energy: -648.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742378 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.280 local terms energy: -160.751227 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -637.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284569 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.085 local terms energy: -159.781696 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: -115.200 (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: 452 Temperature: 1.000000 Total energy: -641.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119987 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.401 local terms energy: -164.509726 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -609.668993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468993 (E_RNA) where: Base-Base interactions energy: -348.022 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.788 local terms energy: -145.658202 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -599.122861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.722861 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.787 local terms energy: -132.174071 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -575.900430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.700430 (E_RNA) where: Base-Base interactions energy: -318.014 where: short stacking energy: -124.827 Base-Backbone interact. energy: -0.371 local terms energy: -142.315057 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -583.410847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210847 (E_RNA) where: Base-Base interactions energy: -326.480 where: short stacking energy: -131.521 Base-Backbone interact. energy: 0.010 local terms energy: -141.740468 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -563.332969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.732969 (E_RNA) where: Base-Base interactions energy: -313.743 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.881 local terms energy: -137.108826 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -555.147970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.547970 (E_RNA) where: Base-Base interactions energy: -319.032 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.224 local terms energy: -124.292433 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -552.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.342669 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.723 local terms energy: -125.030479 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -663.272526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.272526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072526 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.401 local terms energy: -168.277503 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -639.170510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.170510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970510 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.027 local terms energy: -154.720403 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: -115.200 (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: 453 Temperature: 1.000000 Total energy: -637.336867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.336867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136867 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.182 local terms energy: -158.118524 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -619.820116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.820116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.620116 (E_RNA) where: Base-Base interactions energy: -354.156 where: short stacking energy: -143.601 Base-Backbone interact. energy: 0.747 local terms energy: -152.816835 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -612.165654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965654 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.192 local terms energy: -138.132167 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -616.524905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.324905 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.003 local terms energy: -155.497699 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -585.629893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.229893 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.642 local terms energy: -135.175318 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -582.519417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119418 (E_RNA) where: Base-Base interactions energy: -332.872 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.408 local terms energy: -135.839562 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -574.541842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.941842 (E_RNA) where: Base-Base interactions energy: -334.055 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.643 local terms energy: -128.243982 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -556.663772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863772 (E_RNA) where: Base-Base interactions energy: -318.414 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.555 local terms energy: -127.895147 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -654.902939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.902939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302939 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.015 local terms energy: -169.164724 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -621.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600192 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.605 local terms energy: -146.291570 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -625.860001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.860001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460001 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.763 local terms energy: -142.089999 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -113.400 (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: 454 Temperature: 1.050000 Total energy: -600.935505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335505 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.214 local terms energy: -141.454688 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -606.632491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432491 (E_RNA) where: Base-Base interactions energy: -349.132 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.264 local terms energy: -142.036542 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -609.721671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321671 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.221 local terms energy: -143.340038 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -573.395870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995870 (E_RNA) where: Base-Base interactions energy: -342.797 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.694 local terms energy: -116.504804 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -586.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259431 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.058 local terms energy: -145.206153 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -567.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893557 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.629 local terms energy: -126.956336 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -588.547739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747739 (E_RNA) where: Base-Base interactions energy: -341.884 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.697 local terms energy: -136.166911 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -654.512162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312162 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.007 local terms energy: -161.088809 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -115.200 (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: 455 Temperature: 0.950000 Total energy: -648.132746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.132746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932746 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.002 local terms energy: -156.557228 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -115.200 (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: 455 Temperature: 1.000000 Total energy: -627.457310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257310 (E_RNA) where: Base-Base interactions energy: -353.202 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -159.053711 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -626.696518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.696518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.496518 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.883 local terms energy: -144.115355 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -615.685390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.685390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285390 (E_RNA) where: Base-Base interactions energy: -357.007 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.386 local terms energy: -144.892230 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -584.100354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900354 (E_RNA) where: Base-Base interactions energy: -331.589 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.631 local terms energy: -136.680414 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -593.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816881 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.417 local terms energy: -133.528501 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -589.543322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.143322 (E_RNA) where: Base-Base interactions energy: -327.318 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.978 local terms energy: -147.847278 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -574.238051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238051 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -137.291 Base-Backbone interact. energy: -0.351 local terms energy: -144.760000 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -550.168066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.968066 (E_RNA) where: Base-Base interactions energy: -322.220 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.449 local terms energy: -113.197186 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -644.864490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.864490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464490 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.224 local terms energy: -154.932973 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -648.652069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.652069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252069 (E_RNA) where: Base-Base interactions energy: -377.361 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.056 local terms energy: -157.834997 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -613.178881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.178881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578881 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.522 local terms energy: -152.303559 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: -111.600 (S_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: 456 Temperature: 1.050000 Total energy: -626.253031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.253031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053031 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.149 local terms energy: -155.613382 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -615.634574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.234574 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.898 local terms energy: -146.826157 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -608.414915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.414915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.214915 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.546 local terms energy: -160.402482 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -590.926165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.526165 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -136.974 Base-Backbone interact. energy: -1.092 local terms energy: -134.596505 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -579.405217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005217 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.470 local terms energy: -143.606701 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -573.028933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.628933 (E_RNA) where: Base-Base interactions energy: -319.792 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.565 local terms energy: -139.271924 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -113.400 (S_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: 456 Temperature: 1.350000 Total energy: -575.085165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.085165 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.133 local terms energy: -136.619800 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -650.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158125 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -154.005 Base-Backbone interact. energy: 0.510 local terms energy: -162.943252 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -636.385198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.385198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.185198 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.160 local terms energy: -148.259246 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -621.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331657 (E_RNA) where: Base-Base interactions energy: -354.858 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.989 local terms energy: -152.484771 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -607.189655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.789655 (E_RNA) where: Base-Base interactions energy: -361.602 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.311 local terms energy: -131.876491 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -631.458208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.458208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058208 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.359 local terms energy: -151.422343 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -609.648729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248729 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.447 local terms energy: -144.620127 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -581.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419837 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -136.400 Base-Backbone interact. energy: -1.167 local terms energy: -142.110468 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -581.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057009 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.396 local terms energy: -130.929830 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -587.347329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.147329 (E_RNA) where: Base-Base interactions energy: -326.902 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.469 local terms energy: -144.776184 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -556.168781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.768781 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -120.383 Base-Backbone interact. energy: 1.182 local terms energy: -128.623922 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -647.047278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.047278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847278 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.631 local terms energy: -155.595179 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -638.910718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.910718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710718 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.852 local terms energy: -162.801232 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -608.696456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496456 (E_RNA) where: Base-Base interactions energy: -357.300 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.465 local terms energy: -135.730993 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -600.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365568 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.931 local terms energy: -150.158967 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -618.276563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.276563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076563 (E_RNA) where: Base-Base interactions energy: -357.365 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.436 local terms energy: -145.275246 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -611.168067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368067 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.004 local terms energy: -152.566241 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -109.800 (S_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: 458 Temperature: 1.200000 Total energy: -602.737546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537546 (E_RNA) where: Base-Base interactions energy: -338.486 where: short stacking energy: -135.932 Base-Backbone interact. energy: -1.075 local terms energy: -147.976602 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -566.912307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.712307 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.030 local terms energy: -144.465975 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -591.164632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564632 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.692 local terms energy: -137.030590 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -563.618510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.218510 (E_RNA) where: Base-Base interactions energy: -325.170 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.300 local terms energy: -124.748192 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -645.865435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.865435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665435 (E_RNA) where: Base-Base interactions energy: -367.494 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.044 local terms energy: -163.128066 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -621.371411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.371411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.771411 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.086 local terms energy: -146.741704 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: -111.600 (S_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: 459 Temperature: 1.000000 Total energy: -645.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193790 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.015 local terms energy: -162.362575 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -625.337786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.337786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137786 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.982 local terms energy: -151.920498 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -615.900086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700086 (E_RNA) where: Base-Base interactions energy: -345.787 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.107 local terms energy: -154.805891 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -624.651889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251889 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.282 local terms energy: -154.153526 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -578.588702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188702 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.007 local terms energy: -132.497902 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -583.610577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410577 (E_RNA) where: Base-Base interactions energy: -330.472 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.681 local terms energy: -137.257597 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -579.223029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023029 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.055 local terms energy: -131.399731 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -566.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979347 (E_RNA) where: Base-Base interactions energy: -317.411 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.383 local terms energy: -135.184852 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -646.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.957665 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.367 local terms energy: -160.019200 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -616.145825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.145825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945825 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.090 local terms energy: -129.857887 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: -115.200 (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: 460 Temperature: 1.000000 Total energy: -633.317616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.317616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717616 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.346616 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: -111.600 (S_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: 460 Temperature: 1.050000 Total energy: -617.058010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458010 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.668 local terms energy: -151.031173 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -614.402980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.402980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202980 (E_RNA) where: Base-Base interactions energy: -345.761 where: short stacking energy: -148.601 Base-Backbone interact. energy: -1.037 local terms energy: -152.405101 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -591.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.389597 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -143.560 Base-Backbone interact. energy: 1.889 local terms energy: -134.528537 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -580.163231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.763231 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -137.859 Base-Backbone interact. energy: -1.169 local terms energy: -123.515647 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -586.874984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474984 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -133.757 Base-Backbone interact. energy: -1.543 local terms energy: -131.735122 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -576.884656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.484656 (E_RNA) where: Base-Base interactions energy: -325.433 where: short stacking energy: -136.081 Base-Backbone interact. energy: 0.012 local terms energy: -138.063506 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -113.400 (S_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: 460 Temperature: 1.350000 Total energy: -570.320510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120510 (E_RNA) where: Base-Base interactions energy: -326.659 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.612 local terms energy: -127.850280 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -655.851246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.851246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451246 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.043 local terms energy: -164.925938 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -649.519266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.519266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119266 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.910 local terms energy: -163.444559 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -606.855116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655116 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.442 local terms energy: -143.451072 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -618.670234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.670234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470234 (E_RNA) where: Base-Base interactions energy: -348.006 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.416 local terms energy: -155.047958 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -115.200 (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: 461 Temperature: 1.100000 Total energy: -613.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480993 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -148.995 Base-Backbone interact. energy: 0.446 local terms energy: -132.134433 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -608.975046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575046 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.848 local terms energy: -140.853394 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: -113.400 (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: 461 Temperature: 1.200000 Total energy: -593.853641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453641 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.329 local terms energy: -142.256838 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -588.178951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.978951 (E_RNA) where: Base-Base interactions energy: -341.114 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.019 local terms energy: -131.846346 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -563.941144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741144 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -128.495 Base-Backbone interact. energy: 0.199 local terms energy: -130.232418 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -578.721224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121224 (E_RNA) where: Base-Base interactions energy: -331.845 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.669 local terms energy: -134.607877 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -663.560723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.560723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360723 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.588 local terms energy: -173.019889 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: -115.200 (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: 462 Temperature: 0.950000 Total energy: -640.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.388022 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.005 local terms energy: -164.691349 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -627.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757640 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -147.476 Base-Backbone interact. energy: 0.694 local terms energy: -154.756676 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -615.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.220778 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.433 local terms energy: -140.203202 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: -115.200 (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: 462 Temperature: 1.100000 Total energy: -612.942464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342464 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.327 local terms energy: -140.768785 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -597.417267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.817267 (E_RNA) where: Base-Base interactions energy: -348.749 where: short stacking energy: -144.405 Base-Backbone interact. energy: -1.195 local terms energy: -136.624414 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -605.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903589 (E_RNA) where: Base-Base interactions energy: -346.944 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.222 local terms energy: -144.737645 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -599.048878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648878 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.012 local terms energy: -146.855497 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -576.874796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474796 (E_RNA) where: Base-Base interactions energy: -341.149 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.965 local terms energy: -121.361083 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: -113.400 (S_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: 462 Temperature: 1.350000 Total energy: -559.642886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.042886 (E_RNA) where: Base-Base interactions energy: -314.013 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.197 local terms energy: -134.093563 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -644.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515890 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.123 local terms energy: -169.122058 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -627.499128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.899128 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -155.777 Base-Backbone interact. energy: 0.493 local terms energy: -138.971519 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -111.600 (S_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: 463 Temperature: 1.000000 Total energy: -622.161292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.161292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761292 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.329 local terms energy: -154.021822 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -603.530922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730922 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.459 local terms energy: -149.302533 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -590.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144234 (E_RNA) where: Base-Base interactions energy: -332.759 where: short stacking energy: -133.202 Base-Backbone interact. energy: -1.208 local terms energy: -141.177744 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.159029 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.239 local terms energy: -132.477908 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -592.773083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.373083 (E_RNA) where: Base-Base interactions energy: -339.015 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.762 local terms energy: -139.595644 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -582.619488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019488 (E_RNA) where: Base-Base interactions energy: -333.221 where: short stacking energy: -138.322 Base-Backbone interact. energy: 0.172 local terms energy: -137.970299 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -579.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678160 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -141.750 Base-Backbone interact. energy: 2.770 local terms energy: -129.709421 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -560.260737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660737 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.331 local terms energy: -129.816836 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -652.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296686 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.002 local terms energy: -168.500142 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -631.093735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.093735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693735 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.161 local terms energy: -154.369826 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -636.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466007 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.325 local terms energy: -153.133798 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -626.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437654 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -152.349 Base-Backbone interact. energy: 0.901 local terms energy: -155.313349 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -589.734310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.334310 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.022 local terms energy: -130.157556 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -594.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249754 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.513 local terms energy: -123.372891 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -594.340657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.940657 (E_RNA) where: Base-Base interactions energy: -336.418 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.980 local terms energy: -143.543426 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -587.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.298306 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.029 local terms energy: -131.454468 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.931825 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.132 local terms energy: -126.938959 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -563.099162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.699162 (E_RNA) where: Base-Base interactions energy: -311.351 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.070 local terms energy: -138.278276 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -655.783868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.783868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583868 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -160.240 Base-Backbone interact. energy: 0.580 local terms energy: -158.099588 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -115.200 (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: 465 Temperature: 0.950000 Total energy: -641.008746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.008746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808746 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.150 local terms energy: -152.367570 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -625.587567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.587567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.387567 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.786 local terms energy: -153.723166 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -627.801166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.801166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601166 (E_RNA) where: Base-Base interactions energy: -369.228 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.372 local terms energy: -143.000924 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -601.898562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698562 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.039 local terms energy: -139.007486 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -607.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533791 (E_RNA) where: Base-Base interactions energy: -346.124 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.013 local terms energy: -146.396131 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -591.873356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.873356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673356 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.647 local terms energy: -130.410455 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -582.114050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514050 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -131.189 Base-Backbone interact. energy: 0.498 local terms energy: -140.948255 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -549.602728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.002728 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.339 local terms energy: -125.608117 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -568.419266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019266 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.072 local terms energy: -134.821780 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -653.102283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.102283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902283 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.414 local terms energy: -171.567236 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: -115.200 (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: 466 Temperature: 0.950000 Total energy: -633.941992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.941992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.741992 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.107 local terms energy: -150.388286 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -632.090657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.090657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.690657 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.268 local terms energy: -155.879232 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -611.679385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.679385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.079385 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -145.192 Base-Backbone interact. energy: -1.241 local terms energy: -146.589001 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -610.904658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.904658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304658 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.191 local terms energy: -147.940161 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -595.584947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.184947 (E_RNA) where: Base-Base interactions energy: -335.381 where: short stacking energy: -130.767 Base-Backbone interact. energy: -1.239 local terms energy: -146.032407 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -592.466013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.266013 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.887 local terms energy: -135.951786 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -573.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.054877 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.437 local terms energy: -135.080682 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -556.881645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.881645 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -119.480 Base-Backbone interact. energy: -1.026 local terms energy: -133.462801 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -563.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.132671 (E_RNA) where: Base-Base interactions energy: -310.123 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.248 local terms energy: -144.762308 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -651.758514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.758514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358514 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.038 local terms energy: -165.439366 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -636.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174009 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.215 local terms energy: -158.865122 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -631.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.886528 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -155.871 Base-Backbone interact. energy: 1.879 local terms energy: -145.406980 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -614.020789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.820789 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.017 local terms energy: -146.859626 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -618.973630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.973630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.773630 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.153 local terms energy: -151.298556 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -603.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.169236 (E_RNA) where: Base-Base interactions energy: -354.627 where: short stacking energy: -148.413 Base-Backbone interact. energy: 0.172 local terms energy: -139.713742 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -109.800 (S_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: 467 Temperature: 1.200000 Total energy: -583.185128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985128 (E_RNA) where: Base-Base interactions energy: -324.614 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.316 local terms energy: -144.631154 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -560.215319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.615319 (E_RNA) where: Base-Base interactions energy: -332.936 where: short stacking energy: -131.319 Base-Backbone interact. energy: -2.515 local terms energy: -113.164485 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -541.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.025841 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.712 local terms energy: -124.373422 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -560.469613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.069613 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -126.695 Base-Backbone interact. energy: -0.002 local terms energy: -133.420533 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -652.990664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.990664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790664 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.169 local terms energy: -161.272003 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -628.502092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.502092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302092 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -143.414 Base-Backbone interact. energy: -0.078 local terms energy: -151.702267 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -628.069580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669580 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.578 local terms energy: -145.141536 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -609.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643792 (E_RNA) where: Base-Base interactions energy: -348.875 where: short stacking energy: -154.166 Base-Backbone interact. energy: 0.707 local terms energy: -146.475738 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -610.186345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.986345 (E_RNA) where: Base-Base interactions energy: -352.635 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.259 local terms energy: -142.092432 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -596.816245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216245 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.002 local terms energy: -155.762656 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -597.353396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753396 (E_RNA) where: Base-Base interactions energy: -334.333 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.116 local terms energy: -151.827934 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -581.331173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131173 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.380 local terms energy: -130.711185 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.724967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.324967 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.434 local terms energy: -135.996092 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -113.400 (S_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: 468 Temperature: 1.350000 Total energy: -544.046646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846646 (E_RNA) where: Base-Base interactions energy: -299.213 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.500 local terms energy: -129.133125 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -650.884090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.884090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684090 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.843 local terms energy: -154.603491 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -115.200 (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: 469 Temperature: 0.950000 Total energy: -635.904297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504297 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.118 local terms energy: -151.712413 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -634.104580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.104580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.904580 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.213 local terms energy: -149.049658 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -612.986444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386444 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.099 local terms energy: -151.553155 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -618.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.250348 (E_RNA) where: Base-Base interactions energy: -349.502 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.309 local terms energy: -153.439135 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -609.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693437 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.632 local terms energy: -149.826683 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -592.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989597 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.102 local terms energy: -139.371984 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -562.749275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.349275 (E_RNA) where: Base-Base interactions energy: -323.550 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.452 local terms energy: -125.347488 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -561.926419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.526419 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -133.785 Base-Backbone interact. energy: 0.346 local terms energy: -124.453494 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: -113.400 (S_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: 469 Temperature: 1.350000 Total energy: -578.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.482032 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -140.401 Base-Backbone interact. energy: 0.031 local terms energy: -131.313896 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -641.269532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.269532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.069532 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.262 local terms energy: -157.344145 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -647.262142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.262142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862142 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.085 local terms energy: -162.824422 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -625.726320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.726320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526320 (E_RNA) where: Base-Base interactions energy: -350.295 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.042 local terms energy: -160.328562 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -628.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833682 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -147.737 Base-Backbone interact. energy: 0.309 local terms energy: -153.274410 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -615.057233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.057233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857233 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.166 local terms energy: -138.705809 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -632.189130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.189130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.989130 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -149.467 Base-Backbone interact. energy: 0.148 local terms energy: -161.291939 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -576.361545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.161545 (E_RNA) where: Base-Base interactions energy: -337.668 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.369 local terms energy: -125.856850 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -576.969518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.169518 (E_RNA) where: Base-Base interactions energy: -326.915 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.022 local terms energy: -140.232656 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -583.816692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.816692 (E_RNA) where: Base-Base interactions energy: -328.578 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.542 local terms energy: -146.696981 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -550.642868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.042868 (E_RNA) where: Base-Base interactions energy: -312.453 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.140 local terms energy: -126.449920 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -645.209880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009880 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.834 local terms energy: -157.662967 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -644.048720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.048720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848720 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.731624 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -636.134316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.934316 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.020 local terms energy: -156.138878 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -618.898005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.898005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.498005 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.219 local terms energy: -152.802280 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -615.067076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.067076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867076 (E_RNA) where: Base-Base interactions energy: -347.602 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.234 local terms energy: -152.275934 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -611.827847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.827847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227847 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.007 local terms energy: -150.681441 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -574.240213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.040213 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.591 local terms energy: -135.462893 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -565.895852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.495852 (E_RNA) where: Base-Base interactions energy: -326.368 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.628 local terms energy: -125.499493 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -557.499741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.699741 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -123.734 Base-Backbone interact. energy: 1.130 local terms energy: -127.086109 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -550.588201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.388202 (E_RNA) where: Base-Base interactions energy: -307.608 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.247 local terms energy: -127.533257 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -642.251731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.251731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051731 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.437 local terms energy: -153.839284 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -638.631869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431869 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.601 local terms energy: -159.451678 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -629.767691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.767691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567691 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.655 local terms energy: -152.114853 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -611.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.844860 (E_RNA) where: Base-Base interactions energy: -340.943 where: short stacking energy: -147.855 Base-Backbone interact. energy: 1.767 local terms energy: -158.668978 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: -113.400 (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: 472 Temperature: 1.100000 Total energy: -603.903619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503619 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.392 local terms energy: -139.933232 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -607.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.131431 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.445 local terms energy: -150.042487 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -594.341872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.941872 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.265 local terms energy: -155.316269 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -575.493435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.093435 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.147 local terms energy: -132.186684 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -546.447182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.047182 (E_RNA) where: Base-Base interactions energy: -308.523 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.106 local terms energy: -124.418181 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: -113.400 (S_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: 472 Temperature: 1.350000 Total energy: -527.636529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.636529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.636529 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -119.435 Base-Backbone interact. energy: -1.085 local terms energy: -101.951535 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -641.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894215 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.289 local terms energy: -148.582703 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -649.548247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.548247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.948247 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.332 local terms energy: -158.539159 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -645.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559939 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.055 local terms energy: -158.963038 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: -111.600 (S_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: 473 Temperature: 1.050000 Total energy: -619.897909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.897909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697909 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.234 local terms energy: -159.989532 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -627.411732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.011732 (E_RNA) where: Base-Base interactions energy: -370.756 where: short stacking energy: -142.592 Base-Backbone interact. energy: -1.130 local terms energy: -142.124875 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -597.868928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.668928 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.994 local terms energy: -139.965496 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -580.483743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.283743 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.113 local terms energy: -131.350454 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -554.881149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881149 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -134.934 Base-Backbone interact. energy: 1.875 local terms energy: -132.868821 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -569.457783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.857783 (E_RNA) where: Base-Base interactions energy: -326.915 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.458 local terms energy: -130.484889 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -524.432794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.432794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032794 (E_RNA) where: Base-Base interactions energy: -291.933 where: short stacking energy: -102.483 Base-Backbone interact. energy: -1.023 local terms energy: -118.076911 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -655.535415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.535415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135415 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -162.331 Base-Backbone interact. energy: -1.245 local terms energy: -159.412056 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -629.708254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.708254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508254 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.618 local terms energy: -138.026270 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -637.907135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707135 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.753 local terms energy: -158.907676 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -628.933336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.933336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.533336 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.190 local terms energy: -153.819009 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -604.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.727027 (E_RNA) where: Base-Base interactions energy: -340.371 where: short stacking energy: -131.926 Base-Backbone interact. energy: 0.371 local terms energy: -149.727265 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -601.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.678928 (E_RNA) where: Base-Base interactions energy: -341.821 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.697 local terms energy: -144.161775 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -584.329788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129788 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.539 local terms energy: -138.936107 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -594.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030077 (E_RNA) where: Base-Base interactions energy: -351.476 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.085 local terms energy: -134.469527 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -552.951147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751147 (E_RNA) where: Base-Base interactions energy: -306.639 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.038 local terms energy: -131.073681 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -548.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.001601 (E_RNA) where: Base-Base interactions energy: -328.399 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.059 local terms energy: -104.544025 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -655.086191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.086191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886191 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.607 local terms energy: -168.247577 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -651.173244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.173244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773244 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.478 local terms energy: -170.488375 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -618.973087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.973087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573087 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -130.504 Base-Backbone interact. energy: 0.181 local terms energy: -155.026179 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -632.968228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768228 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.102 local terms energy: -148.914597 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -115.200 (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: 475 Temperature: 1.100000 Total energy: -608.715428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.315428 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -137.856 Base-Backbone interact. energy: -1.319 local terms energy: -148.762657 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -113.400 (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: 475 Temperature: 1.150000 Total energy: -598.483910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283910 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.050 local terms energy: -142.678792 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -596.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.228549 (E_RNA) where: Base-Base interactions energy: -330.812 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.763 local terms energy: -151.653653 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -585.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.705656 (E_RNA) where: Base-Base interactions energy: -336.574 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.323 local terms energy: -133.808699 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -588.712729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.312729 (E_RNA) where: Base-Base interactions energy: -337.276 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.634 local terms energy: -137.402764 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -113.400 (S_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: 475 Temperature: 1.350000 Total energy: -543.421035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821035 (E_RNA) where: Base-Base interactions energy: -306.824 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.806 local terms energy: -124.191504 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -629.743263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.743263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.143263 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.806 local terms energy: -150.657316 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -642.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398254 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.383 local terms energy: -163.273382 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: -111.600 (S_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: 476 Temperature: 1.000000 Total energy: -643.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.652864 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.127 local terms energy: -155.895674 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -614.963053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.963053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563053 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.374 local terms energy: -150.110264 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -608.951628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.951628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.751628 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.844 local terms energy: -137.495591 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -596.535939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.935939 (E_RNA) where: Base-Base interactions energy: -341.108 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.322 local terms energy: -143.505850 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -591.299167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499167 (E_RNA) where: Base-Base interactions energy: -339.975 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.067 local terms energy: -141.456522 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -581.025374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.025374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625374 (E_RNA) where: Base-Base interactions energy: -341.177 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.878 local terms energy: -125.569692 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -575.131472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731472 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.421 local terms energy: -137.065854 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -113.400 (S_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: 476 Temperature: 1.350000 Total energy: -541.023662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.623662 (E_RNA) where: Base-Base interactions energy: -307.313 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.315 local terms energy: -119.995647 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -633.358655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.358655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.958655 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.186 local terms energy: -159.618640 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -652.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974468 (E_RNA) where: Base-Base interactions energy: -372.556 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.633 local terms energy: -163.784949 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: -115.200 (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: 477 Temperature: 1.000000 Total energy: -618.010666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810666 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -153.202 Base-Backbone interact. energy: 0.559 local terms energy: -153.986766 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -630.883433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683433 (E_RNA) where: Base-Base interactions energy: -356.483 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.024 local terms energy: -160.275028 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -607.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722108 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -141.340 Base-Backbone interact. energy: 0.490 local terms energy: -144.815799 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -597.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315051 (E_RNA) where: Base-Base interactions energy: -345.984 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.121 local terms energy: -140.209564 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -608.072714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872714 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.577 local terms energy: -142.517444 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -575.310574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110574 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.077 local terms energy: -134.238532 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -565.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.399313 (E_RNA) where: Base-Base interactions energy: -327.071 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.302 local terms energy: -128.578130 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -545.645226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.245226 (E_RNA) where: Base-Base interactions energy: -305.521 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.092 local terms energy: -126.631839 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -661.115754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.115754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915754 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -164.020 Base-Backbone interact. energy: 0.344 local terms energy: -166.481012 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -645.271453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.271453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071453 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.087 local terms energy: -163.271307 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -630.345465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.345465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145465 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.632 local terms energy: -156.039276 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -616.608903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208903 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.406 local terms energy: -145.006215 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -605.443002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.443002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243002 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.628 local terms energy: -139.808267 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -600.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438897 (E_RNA) where: Base-Base interactions energy: -343.184 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.900 local terms energy: -141.354247 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -590.793486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593486 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -150.925 Base-Backbone interact. energy: 0.269 local terms energy: -129.887899 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -580.047264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.247264 (E_RNA) where: Base-Base interactions energy: -334.309 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.005 local terms energy: -135.933227 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -541.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827586 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.125 local terms energy: -118.263123 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: -113.400 (S_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: 478 Temperature: 1.350000 Total energy: -557.077297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877297 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.848 local terms energy: -118.276032 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -635.484972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.484972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284972 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.017 local terms energy: -155.319868 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -640.137055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.137055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.937055 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.002 local terms energy: -155.889943 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -640.546994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.546994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146994 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.004 local terms energy: -160.051580 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -611.933158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.933158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533158 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.314 local terms energy: -155.958728 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -602.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.150490 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.224 local terms energy: -141.454633 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -605.109385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.709385 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -149.217 Base-Backbone interact. energy: -1.493 local terms energy: -140.793368 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -592.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562892 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.779 local terms energy: -143.387940 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -589.215132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815132 (E_RNA) where: Base-Base interactions energy: -344.778 where: short stacking energy: -135.925 Base-Backbone interact. energy: -1.363 local terms energy: -129.674232 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -529.813839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.213839 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.133 local terms energy: -121.645754 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -571.539418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.939418 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -134.295 Base-Backbone interact. energy: 0.761 local terms energy: -124.730619 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -652.699352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.699352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299352 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.008 local terms energy: -155.035478 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -637.152313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.152313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952313 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.250 local terms energy: -160.587240 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -623.766701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.766701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366701 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.002 local terms energy: -148.831424 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -620.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.196042 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.489 local terms energy: -148.712593 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -613.675944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.475944 (E_RNA) where: Base-Base interactions energy: -349.847 where: short stacking energy: -158.550 Base-Backbone interact. energy: -1.361 local terms energy: -147.268075 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -590.364169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164169 (E_RNA) where: Base-Base interactions energy: -354.012 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.245 local terms energy: -120.907761 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -584.536224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136224 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.541 local terms energy: -142.880242 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -562.118369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.918369 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -121.519 Base-Backbone interact. energy: -1.005 local terms energy: -131.457961 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -575.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.773960 (E_RNA) where: Base-Base interactions energy: -333.789 where: short stacking energy: -126.766 Base-Backbone interact. energy: 0.368 local terms energy: -130.353267 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -513.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728570 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.074 local terms energy: -113.734045 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -643.155630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955630 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.248 local terms energy: -157.943613 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -630.444505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.444505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044505 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.140 local terms energy: -158.126882 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -625.977152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.977152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777152 (E_RNA) where: Base-Base interactions energy: -359.170 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.590 local terms energy: -151.017825 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -625.310549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.310549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110549 (E_RNA) where: Base-Base interactions energy: -363.203 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.735 local terms energy: -146.173252 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: -115.200 (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: 481 Temperature: 1.100000 Total energy: -609.624352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.624352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224352 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.001 local terms energy: -150.797802 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -601.723932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.123932 (E_RNA) where: Base-Base interactions energy: -340.683 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.603 local terms energy: -148.837806 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -584.020238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.820238 (E_RNA) where: Base-Base interactions energy: -329.408 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.217 local terms energy: -139.194653 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -610.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835180 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.647 local terms energy: -148.097932 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -555.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552138 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.162 local terms energy: -117.988786 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: -113.400 (S_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: 481 Temperature: 1.350000 Total energy: -520.748599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.748599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.748599 (E_RNA) where: Base-Base interactions energy: -284.987 where: short stacking energy: -113.068 Base-Backbone interact. energy: 1.521 local terms energy: -129.282401 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -650.099218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.099218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.899218 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.630 local terms energy: -162.402271 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -640.262674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.862674 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -158.405 Base-Backbone interact. energy: 2.676 local terms energy: -154.641228 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -642.523753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.523753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323753 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.120 local terms energy: -149.681789 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -629.653903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.653903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053903 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.014 local terms energy: -153.912298 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -606.776433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.176433 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.567 local terms energy: -139.494340 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -602.150255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550255 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -144.158 Base-Backbone interact. energy: -1.080 local terms energy: -149.349883 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: -111.600 (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: 482 Temperature: 1.200000 Total energy: -601.025478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.825478 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.661 local terms energy: -149.274758 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.158616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.158616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758616 (E_RNA) where: Base-Base interactions energy: -327.127 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.684 local terms energy: -115.947599 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -532.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300551 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.245 local terms energy: -120.688269 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -558.393178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.193178 (E_RNA) where: Base-Base interactions energy: -324.420 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.061 local terms energy: -118.712132 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -646.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952920 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.475 local terms energy: -163.035117 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -638.109721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.109721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909721 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.177 local terms energy: -153.010072 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -632.168398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.168398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968398 (E_RNA) where: Base-Base interactions energy: -356.250 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.007 local terms energy: -160.711380 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -635.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909912 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.014 local terms energy: -156.407811 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -619.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.677475 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.887 local terms energy: -152.841085 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -589.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.198074 (E_RNA) where: Base-Base interactions energy: -348.763 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.699 local terms energy: -130.735358 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -109.800 (S_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: 483 Temperature: 1.200000 Total energy: -601.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.362558 (E_RNA) where: Base-Base interactions energy: -351.972 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.806 local terms energy: -133.585026 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -533.892981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.892981 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.421 local terms energy: -121.857687 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -530.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.010460 (E_RNA) where: Base-Base interactions energy: -318.078 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.312 local terms energy: -102.620461 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -553.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.403222 (E_RNA) where: Base-Base interactions energy: -300.564 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.313 local terms energy: -137.525940 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -640.163528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963528 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.914 local terms energy: -149.132142 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -642.757573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.757573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557573 (E_RNA) where: Base-Base interactions energy: -362.322 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.635 local terms energy: -164.599717 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -625.635530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235530 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -141.448 Base-Backbone interact. energy: -1.125 local terms energy: -150.813067 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -618.145996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.145996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745996 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.055 local terms energy: -151.900805 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -607.287906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887906 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.834 local terms energy: -152.645947 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -590.242566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042566 (E_RNA) where: Base-Base interactions energy: -331.558 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.187 local terms energy: -143.491346 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -558.935926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.935926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.935926 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.652 local terms energy: -127.789606 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: -108.000 (S_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: 484 Temperature: 1.250000 Total energy: -577.777912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377912 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -132.251 Base-Backbone interact. energy: 1.001 local terms energy: -130.850172 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.622657 (E_RNA) where: Base-Base interactions energy: -319.224 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.005 local terms energy: -110.394176 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -539.773213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.173213 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -119.725 Base-Backbone interact. energy: -1.527 local terms energy: -121.617515 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -644.736298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.736298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136298 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -144.960 Base-Backbone interact. energy: -1.227 local terms energy: -162.810572 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -646.141855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.141855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741855 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.240 local terms energy: -161.766467 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -635.781012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.781012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581012 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.300 local terms energy: -155.788563 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -617.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736249 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.180 local terms energy: -153.496743 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -622.860735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.860735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260735 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.704 local terms energy: -148.498794 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -565.605243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.605243 (E_RNA) where: Base-Base interactions energy: -316.455 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.375 local terms energy: -140.775354 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: -108.000 (S_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: 485 Temperature: 1.200000 Total energy: -593.421506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.021506 (E_RNA) where: Base-Base interactions energy: -347.127 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.279 local terms energy: -132.614931 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -568.882824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.482824 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -130.550 Base-Backbone interact. energy: -0.569 local terms energy: -126.473858 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -564.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817575 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -135.922 Base-Backbone interact. energy: 2.577 local terms energy: -128.628517 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -550.621024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.221024 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.258 local terms energy: -126.662663 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -659.384151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.384151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184151 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.487 local terms energy: -167.780907 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -644.052658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.052658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652658 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.278 local terms energy: -155.377090 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -636.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247205 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.086 local terms energy: -153.928393 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -599.271534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.071534 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.167 local terms energy: -158.373392 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -609.837766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.637766 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.221 local terms energy: -141.178952 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -115.200 (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: 486 Temperature: 1.150000 Total energy: -574.683320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.483320 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.523 local terms energy: -109.377879 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -612.677623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.677623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477623 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.419 local terms energy: -141.796791 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -565.816746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.216746 (E_RNA) where: Base-Base interactions energy: -324.272 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.201 local terms energy: -129.743819 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -560.811907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011907 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -126.078 Base-Backbone interact. energy: -1.108 local terms energy: -131.312701 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: -109.800 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -565.794050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.194050 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.543 local terms energy: -123.293848 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -644.067640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867640 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.072 local terms energy: -143.897591 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -639.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115981 (E_RNA) where: Base-Base interactions energy: -366.384 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.284 local terms energy: -159.447673 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -631.857672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.857672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.657672 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.933 local terms energy: -153.030030 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -608.977245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.777245 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -146.483 Base-Backbone interact. energy: 0.215 local terms energy: -158.233610 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -615.602245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002245 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.933 local terms energy: -135.304203 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -595.905558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.705558 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -133.260 Base-Backbone interact. energy: -1.914 local terms energy: -125.019855 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -548.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.951075 (E_RNA) where: Base-Base interactions energy: -317.908 where: short stacking energy: -125.696 Base-Backbone interact. energy: -1.462 local terms energy: -115.581316 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -559.406815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.806815 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -135.439 Base-Backbone interact. energy: -1.448 local terms energy: -125.665519 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -538.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.708707 (E_RNA) where: Base-Base interactions energy: -298.066 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.891 local terms energy: -125.752029 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: -113.400 (S_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: 487 Temperature: 1.350000 Total energy: -561.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.651147 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -125.486 Base-Backbone interact. energy: 2.624 local terms energy: -124.039712 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: -109.800 (S_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: 488 Temperature: 0.900000 Total energy: -653.081106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.081106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881106 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.936 local terms energy: -161.007685 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -643.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576416 (E_RNA) where: Base-Base interactions energy: -365.815 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.010 local terms energy: -162.751132 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -627.440211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.440211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240211 (E_RNA) where: Base-Base interactions energy: -369.131 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.098 local terms energy: -143.012041 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -621.240611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440611 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.473 local terms energy: -148.550814 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -601.334050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.134050 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.979 local terms energy: -151.796754 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -583.839148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.439148 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.028 local terms energy: -136.262342 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -578.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.709568 (E_RNA) where: Base-Base interactions energy: -333.756 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.026 local terms energy: -129.927723 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -546.412898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.212898 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -122.208 Base-Backbone interact. energy: -1.462 local terms energy: -112.640771 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -542.162300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.762300 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.869 local terms energy: -117.118925 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: -113.400 (S_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: 488 Temperature: 1.350000 Total energy: -544.691065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091065 (E_RNA) where: Base-Base interactions energy: -319.402 where: short stacking energy: -127.027 Base-Backbone interact. energy: 1.305 local terms energy: -114.994337 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -646.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.151880 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -157.086 Base-Backbone interact. energy: 1.403 local terms energy: -156.360761 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -637.367876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767876 (E_RNA) where: Base-Base interactions energy: -372.309 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.180 local terms energy: -153.278195 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -642.735346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.735346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335346 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.443 local terms energy: -160.220707 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -613.754379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354379 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.004 local terms energy: -141.368927 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: -113.400 (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: 489 Temperature: 1.100000 Total energy: -597.031901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631901 (E_RNA) where: Base-Base interactions energy: -345.853 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.241 local terms energy: -138.826410 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -594.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087880 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.363 local terms energy: -128.506065 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -587.481547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.281547 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.070 local terms energy: -147.022555 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -561.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.924346 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.142 local terms energy: -131.792554 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -531.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.574323 (E_RNA) where: Base-Base interactions energy: -297.127 where: short stacking energy: -116.445 Base-Backbone interact. energy: -1.239 local terms energy: -127.208858 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -570.998067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.798067 (E_RNA) where: Base-Base interactions energy: -320.670 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.314 local terms energy: -134.813614 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -640.126480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.126480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.926480 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -152.105 Base-Backbone interact. energy: 0.261 local terms energy: -154.857017 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -624.641892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.641892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.241892 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.405 local terms energy: -156.066228 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -618.531070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.531070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.331070 (E_RNA) where: Base-Base interactions energy: -354.799 where: short stacking energy: -138.968 Base-Backbone interact. energy: 0.347 local terms energy: -148.878785 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -628.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856808 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.374 local terms energy: -151.081643 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -113.400 (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: 490 Temperature: 1.100000 Total energy: -603.284973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884973 (E_RNA) where: Base-Base interactions energy: -346.642 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.196 local terms energy: -143.046868 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -575.046549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.046549 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.561 local terms energy: -138.054157 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: -108.000 (S_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: 490 Temperature: 1.200000 Total energy: -577.804536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604536 (E_RNA) where: Base-Base interactions energy: -327.164 where: short stacking energy: -131.243 Base-Backbone interact. energy: -1.124 local terms energy: -134.316048 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -567.494411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.094411 (E_RNA) where: Base-Base interactions energy: -322.037 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.156 local terms energy: -131.901493 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -549.640710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.440710 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.649 local terms energy: -130.930479 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -497.792845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592845 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -107.964 Base-Backbone interact. energy: 0.154 local terms energy: -104.899724 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/211-5pTTG4-75db6b1c_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: 491 Temperature: 0.900000 Total energy: -638.991961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.991961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591961 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.100 local terms energy: -163.497294 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -625.696841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.696841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096841 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -143.789 Base-Backbone interact. energy: 1.908 local terms energy: -140.796752 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -624.649521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.649521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249521 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.257 local terms energy: -152.361337 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -628.819896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.819896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619896 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.478 local terms energy: -155.284789 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -596.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061383 (E_RNA) where: Base-Base interactions energy: -347.572 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.468 local terms energy: -133.021064 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -588.688642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.888642 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.028 local terms energy: -137.977746 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: -109.800 (S_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: 491 Temperature: 1.200000 Total energy: -597.898630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698630 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -139.614 Base-Backbone interact. energy: -1.228 local terms energy: -146.861961 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -574.018757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818757 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.698 local terms energy: -125.701101 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -559.315229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.115229 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.871 local terms energy: -126.902692 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -512.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.830922 (E_RNA) where: Base-Base interactions energy: -284.923 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.223 local terms energy: -120.684879 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)